Updated on 2024/12/26

Information

 

写真a

 
SHIOTA YOSHIHITO
 
Organization
Institute for Materials Chemistry and Engineering Department of Fundamental Organic Chemistry Associate Professor
Graduate School of Engineering （Concurrent）
Title
Associate Professor
Contact information
メールアドレス
Tel
0928022530
Profile
学部、大学院における研究教育活動として、コンピュータを使った化学反応の理論解析を行っている。これまでに金属酸化物イオンにより触媒されるメタンーメタノール転化反応を理論的に解析し、反応性、反応メカニズムを明らかにした。 さらにC-H結合を活性化する遷移金属の触媒作用を理論計算により明らかにするとともに、触媒や酵素のモデルを用いて触媒反応の解析をおこなった。
Homepage
External link

Research Areas

  • Nanotechnology/Materials / Bio chemistry

  • Nanotechnology/Materials / Inorganic/coordination chemistry

  • Natural Science / Mathematical physics and fundamental theory of condensed matter physics

  • Nanotechnology/Materials / Fundamental physical chemistry

Degree

  • Doctor of Engineering

Research History

  • Kyushu University Institute for Materials Chemistry and Engineering Associate Professor

    2014.7 - Present

    　 More details

Research Interests・Research Keywords

  • Research theme：鉄錯体

    Keyword：鉄錯体

    Research period： 2024

  • Research theme：金属錯体

    Keyword：金属錯体

    Research period： 2024

  • Research theme：金属酵素

    Keyword：金属酵素

    Research period： 2024

  • Research theme：量子化学計算

    Keyword：量子化学計算

    Research period： 2024

  • Research theme：量子化学

    Keyword：量子化学

    Research period： 2024

  • Research theme：酸素活性化

    Keyword：酸素活性化

    Research period： 2024

  • Research theme：酵素反応

    Keyword：酵素反応

    Research period： 2024

  • Research theme：酵素化学

    Keyword：酵素化学

    Research period： 2024

  • Research theme：遷移金属錯体

    Keyword：遷移金属錯体

    Research period： 2024

  • Research theme：遷移状態

    Keyword：遷移状態

    Research period： 2024

  • Research theme：触媒反応

    Keyword：触媒反応

    Research period： 2024

  • Research theme：触媒化学

    Keyword：触媒化学

    Research period： 2024

  • Research theme：生物無機化学

    Keyword：生物無機化学

    Research period： 2024

  • Research theme：理論計算

    Keyword：理論計算

    Research period： 2024

  • Research theme：理論化学

    Keyword：理論化学

    Research period： 2024

  • Research theme：無機化学

    Keyword：無機化学

    Research period： 2024

  • Research theme：密度汎関数理論

    Keyword：密度汎関数理論

    Research period： 2024

  • Research theme：密度汎関数法

    Keyword：密度汎関数法

    Research period： 2024

  • Research theme：基礎化学

    Keyword：基礎化学

    Research period： 2024

  • Research theme：反応機構

    Keyword：反応機構

    Research period： 2024

  • Research theme：原子価互変異性

    Keyword：原子価互変異性

    Research period： 2024

  • Research theme：分子力学

    Keyword：分子力学

    Research period： 2024

  • Research theme：メタン活性化

    Keyword：メタン活性化

    Research period： 2024

  • Research theme：メタンモノオキシゲナーゼ

    Keyword：メタンモノオキシゲナーゼ

    Research period： 2024

  • Research theme：ミニマムクロッシングポイント

    Keyword：ミニマムクロッシングポイント

    Research period： 2024

  • Research theme：ヘムオキシゲナーゼ

    Keyword：ヘムオキシゲナーゼ

    Research period： 2024

  • Research theme：トラジェクトリ法

    Keyword：トラジェクトリ法

    Research period： 2024

  • Research theme：チロシナーゼ

    Keyword：チロシナーゼ

    Research period： 2024

  • Research theme：スピン軌道相互作用

    Keyword：スピン軌道相互作用

    Research period： 2024

  • Research theme：スピンクロスオーバー

    Keyword：スピンクロスオーバー

    Research period： 2024

  • Research theme：シトクロムP450

    Keyword：シトクロムP450

    Research period： 2024

  • Research theme：コバルト錯体

    Keyword：コバルト錯体

    Research period： 2024

  • Research theme：transtion state

    Keyword：transtion state

    Research period： 2024

  • Research theme：electronic structure

    Keyword：electronic structure

    Research period： 2024

  • Research theme：Dnsity functional theory

    Keyword：Dnsity functional theory

    Research period： 2024

  • Research theme：電子状態

    Keyword：電子状態

    Research period： 2024

  • Research theme：電子輸送

    Keyword：電子輸送

    Research period： 2024

  • Research theme：Theoretical study of C-H bond activation by metal-oxo species Theoretical study of oxygen activation by metalioenzyme Theoretical study of thermal reaction of organic silicon compounds Theoretical study of zeolite catalyst Large scale calculation of enzymatic reaction Theoretical study of Spin-crossover phenomenon

    Keyword：theoretical chemistry computational chemistry

    Research period： 2001.5 - 2010.3

Papers

  • Dynamic Luminescence Vapochromism of Pyridinium‐Based Organic Salts

    Verner Sääsk, Ayano Abe, Yohei Kametani, Yoshihito Shiota, Osamu Sato, Chihaya Adachi

    Chemistry – A European Journal   30 ( 69 )   e202402777   2024.12   （ ISSN:0947-6539 eISSN:1521-3765 ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.202402777

    Web of Science

    Scopus

    PubMed

    researchmap

  • Mechanistic studies of NOx reduction reactions involving copper complexes: encouragement of DFT calculations

    Yohei Kametani, Yoshihito Shiota

    Dalton Transactions   53 ( 48 )   19081 - 19087   2024.12   （ ISSN:1477-9226 eISSN:1477-9234 ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/d4dt02420f

    Web of Science

    Scopus

    PubMed

    researchmap

  • Self‐Assembly of Thienopyrrole‐Fused Thiadiazoles Containing an Amide Linker: Control of Supramolecular Polymerization Mechanism and Chiroptical Properties by Trialkoxy Side Chains

    Taiki Yamaguchi, Yukako Naito, Chitoshi Kitamura, Hiroki Takeshita, Shohei Ida, Tsutomu Ishi‐i, Kazumasa Suzuki, Taisuke Matsumoto, Yoshihito Shiota, Daiya Suzuki, Yoshitane Imai, Toshiaki Ikeda, Shin‐ichiro Kato

    Chemistry – An Asian Journal   19 ( 23 )   e202400829   2024.12   （ ISSN:1861-4728 eISSN:1861-471X ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/asia.202400829

    Web of Science

    Scopus

    PubMed

    researchmap

  • Photocatalytic Substrate Oxidation Catalyzed by a Ruthenium(II) Complex with a Phenazine Moiety as the Active Site Using Dioxygen as a Terminal Oxidant

    Tomoya Ishizuka, Taichiro Nishi, Nanase Namura, Hiroaki Kotani, Yasuko Osakada, Mamoru Fujitsuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Journal of the American Chemical Society   146 ( 48 )   33022 - 33034   2024.11   （ ISSN:0002-7863 eISSN:1520-5126 ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.4c09962

    Web of Science

    PubMed

    researchmap

  • B12‐Catalyzed Carbonylation of Carbon Tetrahalides: Using a Broad Range of Visible Light to Access Diverse Carbonyl Compounds

    Keita Shichijo, Miho Tanaka, Yohei Kametani, Yoshihito Shiota, Mamoru Fujitsuka, Hisashi Shimakoshi

    Chemistry – A European Journal   e202403663   2024.11   （ ISSN:0947-6539 eISSN:1521-3765 ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.202403663

    Web of Science

    Scopus

    PubMed

    researchmap

  • The Effect of Intramolecular Proton Transfer on the Mechanism of NO Reduction to N2O by a Copper Complex: A DFT Study

    Ryoga Toyoshima, Yohei Kametani, Kazunari Yoshizawa, Yoshihito Shiota

    Inorganic Chemistry   63 ( 46 )   22138 - 22148   2024.11   （ ISSN:00201669 ）

    　More details

    Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.4c03619

    Scopus

    researchmap

  • (PNCP)Ir vs (PNNP)Ir: Neutral Iridium Complex for Direct Hydrogenation of Carboxylic Acids

    Koichiro Nishimoto, Naoki Noto, Yohei Kametani, Bendik Gro̷mer, Chihaya Murata, Hiroko Okuwa, Yoshihito Shiota, Kazunari Yoshizawa, Susumu Saito

    Organometallics   43 ( 23 )   3013 - 3021   2024.10   （ ISSN:0276-7333 eISSN:1520-6041 ）

    　More details

    Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.organomet.4c00355

    Web of Science

    Scopus

    researchmap

  • A Stealthiness Evaluation of Main Chain Carboxybetaine Polymer Modified into Liposome

    Najmina, M; Kobayashi, S; Shimazui, R; Takata, H; Shibata, M; Ishibashi, K; Kamizawa, H; Kishimura, A; Shiota, Y; Ida, D; Shimizu, T; Ishida, T; Katayama, Y; Tanaka, M; Mori, T

    PHARMACEUTICS   16 ( 10 )   2024.10   （ ISSN:1999-4923 eISSN:1999-4923 ）

    　More details

  • Ferrocenyl PNNP Ligands-Controlled Chromium Complex-Catalyzed Photocatalytic Reduction of CO2 to Formic Acid

    Taku Wakabayashi, Yohei Kametani, Eimi Tanahashi, Yoshihito Shiota, Kazunari Yoshizawa, Jieun Jung, Susumu Saito

    Journal of the American Chemical Society   146 ( 38 )   25963 - 25975   2024.9   （ ISSN:0002-7863 eISSN:1520-5126 ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.4c03683

    Web of Science

    Scopus

    PubMed

    researchmap

  • A new class of crystalline X-ray induced photochromic materials assembled from anion-directed folding of a flexible cation

    Hong Jin Liao, Zhu Zhuo, Qing Li, Yoshihito Shiota, Jonathan P. Hill, Katsuhiko Ariga, Zi Xiu Lu, Lu Yao Liu, Zi Ang Nan, Wei Wang, You Gui Huang

    Chinese Chemical Letters   35 ( 8 )   2024.8   （ ISSN:1001-8417 eISSN:1878-5964 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    Electron-deficient viologens are widely used as ligands or structure-directing agents (SDAs) to synthesize crystalline X-ray induced photochromic materials. Here, a new rational strategy of anion-directed folding a flexible cation (H2imb)2+ ((H2imb)2+ = di-protonated 2,3-bis(imidazolin-2-yl)-2,3-dimethylbutane) has been developed. Electron-donating Cl− and (ZnCl4)2− are used to direct folding a flexible electron-deficient (H2imb)2+ cation. Three complexes (H2imb)(NO3)2 (1), (H2imb)Cl2·H2O (2), and (H2imb)ZnCl4 (3) have been synthesized in which (H2imb)2+ crystallize in an anti-conformation, 88.8°-gauche, and 51.8°-gauche, respectively. In contrary to X-ray silent complex 1, X-ray induced photochromism has been achieved in both complex 2 and 3. An intermolecular charge-transfer mechanism has been elucidated and the anion directed folding of (H2imb)2+ has been validated to be critical to yield colored long-lived charge-separated states.

    DOI： 10.1016/j.cclet.2023.109052

    Web of Science

    Scopus

    researchmap

  • Photosynthesis of NH3 from NO3– using CH4 in Homogenous Re Catalysis at Room Temperature and Normal Pressure

    Genta Nakamura, Masaya Sakurai, Yohei Kametani, Yudai Kawasaki, Yoshihito Shiota, Kazunari Yoshizawa, Seiji Ogo, Takahiro Matsumoto

    2024.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.26434/chemrxiv-2024-mzzcr

    researchmap

  • Efficient Synthesis and Structural Analysis of Chiral 4,4′-Biazulene

    Ryoji Hatakenaka, Nanami Nishikawa, Yuji Mikata, Hiroki Aoyama, Kohsuke Yamashita, Yoshihito Shiota, Kazunari Yoshizawa, Yuuya Kawasaki, Katsuhiko Tomooka, Shin Kamijo, Fumito Tani, Toshihiro Murafuji

    Chemistry - A European Journal   30 ( 24 )   e202400098   2024.4   （ ISSN:0947-6539 eISSN:1521-3765 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    4,4′-Biazulene is a potentially attractive key component of an axially chiral biaryl compound, however, its structure and properties have not been clarified owing to the lack of its efficient synthesis. We report a breakthrough in the reliable synthesis of 4,4′-biazulene, which is achieved by the access to azulen-4-ylboronic acid pinacol ester and 4-iodoazulene as novel key synthetic intermediates for the Suzuki-Miyaura cross-coupling reaction. The X-ray crystallographic analysis of 4,4′-biazulene confirmed its axial chirality. The enantiomers of 4,4′-biazulene were successfully resolved by HPLC on the chiral stationary phase column. The kinetic experiments and DFT calculations indicate that the racemization energy barrier of 4,4′-biazulene is comparable to that of 1,1′-binaphthyl.

    DOI： 10.1002/chem.202400098

    Web of Science

    Scopus

    PubMed

    researchmap

  • Polar Crystals Using Molecular Chirality: Pseudosymmetric Crystallization toward Polarization Switching Materials

    Shinji Kanegawa, Shu-Qi Wu, Ziqi Zhou, Yoshihito Shiota, Takumi Nakanishi, Kazunari Yoshizawa, Osamu Sato

    Journal of the American Chemical Society   146 ( 16 )   11553 - 11561   2024.4   （ ISSN:0002-7863 eISSN:1520-5126 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    Polar compounds with switchable polarization properties are applicable in various devices such as ferroelectric memory and pyroelectric sensors. However, a strategy to prepare polar compounds has not been established. We report a rational synthesis of a polar CoGa crystal using chiral cth ligands (SS-cth and RR-cth, cth = 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane). Both the original homo metal Co crystal and Ga crystal exhibit a centrosymmetric isostructure, where the dipole moment of metal complexes with the SS-cth ligand and those with the RR-cth ligand are canceled out. To obtain a polar compound, the Co valence tautomeric complex with SS-cth in the homo metal Co crystal is replaced with the Ga complex with SS-cth by mixing Co valence tautomeric complexes with RR-cth and Ga complexes with SS-cth. The CoGa crystal exhibits polarization switching between the pseudononpolar state at a low temperature and the polar state at a high temperature because only Co complexes exhibit changes in electric dipole moment due to metal-to-ligand charge transfer. Following the same strategy, the polarization-switchable CoZn complex was synthesized. The CoZn crystal exhibits polarization switching between the polar state at a low temperature and the pseudononpolar state at a high temperature, which is the opposite temperature dependence to that of the CoGa crystal. These results revealed that the polar crystal can be synthesized by design, using a chiral ligand. Moreover, our method allows for the control of temperature-dependent polarization changes, which contrasts with typical ferroelectric compounds, in which the polar ferroelectric phase typically occurs at low temperatures.

    DOI： 10.1021/jacs.4c02882

    Web of Science

    Scopus

    PubMed

    researchmap

  • Cyclopropanation Using Electrons Derived from Hydrogen: Reaction of Alkenes and Hydrogen without Hydrogenation

    Seiji Ogo, Takeshi Yatabe, Keishi Miyazawa, Yunosuke Hashimoto, Chiaki Takahashi, Hidetaka Nakai, Yoshihito Shiota

    JACS Au   4 ( 4 )   1615 - 1622   2024.3   （ ISSN:2691-3704 eISSN:2691-3704 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    Have you ever imagined reactions of alkenes with hydrogen that result in anything other than hydrogenation or hydrogenative C-C coupling? We have long sought to develop not only hydrogenation catalysts that activate H2 as hydride ions but also electron transfer catalysts that activate H2 as a direct electron donor. Here, we report the reductive cyclopropanation of alkenes using an iridium electron storage catalyst with H2 as the electron source without releasing metal waste from the reductant. We discuss the catalytic mechanism with selectivity to give the trans-isomer. These findings are based on the isolation of three complexes and density functional theory calculations.

    DOI： 10.1021/jacsau.4c00098

    Web of Science

    Scopus

    PubMed

    researchmap

  • Solvatochromism of a saddle-distorted cationic Zn(II)-porphyrin complex

    Hidemi Ochiai, Tomoya Ishizuka, Hiro Tanaka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Journal of Porphyrins and Phthalocyanines   28 ( 3 )   151 - 156   2024.3   （ ISSN:1088-4246 eISSN:1099-1409 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    A saddle-distorted and cationic Zn(II)-porphyrin complex was revealed to exhibit solvatochromism in organic solvents, depending on the donor numbers. The color change was derived from the alteration of the HOMO-LUMO gap caused by the distortion of the porphyrin mean plane due to solvent coordination.

    DOI： 10.1142/S108842462450007X

    Web of Science

    Scopus

    researchmap

  • Neutral Nazarov reaction using protic solvents as activators

    Takayuki Iwata, Shingo Funatsu, Kohei Kajiwara, Yoshihito Shiota, Kazunari Yoshizawa, Mitsuru Shindo

    Bulletin of the Chemical Society of Japan   97 ( 2 )   2024.2   （ ISSN:0009-2673 eISSN:1348-0634 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    Herein, we report a neutral Nazarov reaction using protic solvents instead of strong acids as activators. The key to the success of this reaction lies in the rational design of the divinyl ketone substrates. In particular, the introduction of electron-donating groups (EDGs) at the β- and β′-positions of the carbonyl group in the divinyl ketone increases the Lewis basicity dramatically, an EDG at α-position promotes the cyclization, and the presence of a phenoxy group at β-position enables the irreversible elimination of phenol from the cyclized intermediate, thus shifting the reversible cyclization to the product side. This phenol-releasing reaction can be applied to clip chemistry to target acidic biological environments.

    DOI： 10.1093/BULCSJ/UOAD014

    Web of Science

    Scopus

    researchmap

  • A rhodium(<scp>ii</scp>)/rhodium(<scp>iii</scp>) redox couple for C–H bond amination with alkylazides: a rhodium(<scp>iii</scp>)–nitrenoid intermediate with a tetradentate [14]-macrocyclic ligand Reviewed International journal

    Hideki Sugimoto, Megumu Sakaida, Yoshihito Shiota, Mayuko Miyanishi, Yuma Morimoto, Kazunari Yoshizawa, Shinobu Itoh

    Dalton Trans.   53 ( 4 )   1607 - 1615   2024.1   （ ISSN:1477-9226 eISSN:1477-9234 ）

    　More details

    Language：Japanese   Publishing type：Research paper (scientific journal)   Publisher：Royal Society of Chemistry (RSC)  

    The catalytic activity of a rhodium(ii) dimer complex, [Rh<sup>II</sup>(TMAA)]<sub>2</sub> (TMAA = tetramethyltetraaza[14]annulene), in C–H amination reactions with organic azides is explored.

    DOI： 10.1039/d3dt03429a

    Web of Science

    Scopus

    PubMed

    researchmap

  • Enhancement of Reactivity of a RuIV-Oxo Complex in Oxygen-Atom-Transfer Catalysis by Hydrogen-Bonding with Amide Moieties in the Second Coordination Sphere

    Tomoya Ishizuka, Taichi Kogawa, Chisato Ogawa, Hiroaki Kotani, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    JACS Au   3 ( 10 )   2813 - 2825   2023.10   （ eISSN:2691-3704 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    We have synthesized and characterized a RuII-OH2 complex (2), which has a pentadentate ligand with two pivalamide groups as bulky hydrogen-bonding (HB) moieties in the second coordination sphere (SCS). Complex 2 exhibits a coordination equilibrium through the coordination of one of the pivalamide oxygens to the Ru center in water, affording a η6-coordinated complex, 3. A detailed thermodynamic analysis of the coordination equilibrium revealed that the formation of 3 from 2 is entropy-driven owing to the dissociation of the axial aqua ligand in 2. Complex 2 was oxidized by a CeIV salt to produce the corresponding RuIII(OH) complex (5), which was characterized crystallographically. In the crystal structure of 5, hydrogen bonds are formed among the NH groups of the pivalamide moieties and the oxygen atom of the hydroxo ligand. Further 1e--oxidation of 5 yields the corresponding RuIV(O) complex, 6, which has intramolecular HB of the oxo ligand with two amide N-H protons. Additionally, the RuIII(OH) complex, 5, exhibits disproportionation to the corresponding RuIV(O) complex, 6, and a mixture of the RuII complexes, 2 and 3, in an acidic aqueous solution. We investigated the oxidation of a phenol derivative using complex 6 as the active species and clarified the switch of the reaction mechanism from hydrogen-atom transfer at pH 2.5 to electron transfer, followed by proton transfer at pH 1.0. Additionally, the intramolecular HB in 6 exerts enhancing effects on oxygen-atom transfer reactions from 6 to alkenes such as cyclohexene and its water-soluble derivative to afford the corresponding epoxides, relative to the corresponding RuIV(O) complex (6′) lacking the HB moieties in the SCS.

    DOI： 10.1021/jacsau.3c00377

    Web of Science

    Scopus

    PubMed

    researchmap

  • Mechanisms of Co<inf>2</inf>L<inf>8</inf> (L = CO, CNR)-Catalyzed Hydrosilylation of Alkenes: A Theoretical Study

    Hideo Nagashima, Yoshihito Shiota, Kazunari Yoshizawa

    Organometallics   42 ( 20 )   2963 - 2972   2023.10   （ ISSN:0276-7333 eISSN:1520-6041 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    For the hydrosilylation of alkenes catalyzed by Co2L8 (L = CO, CNR), the Type II Chalk-Harrod cycle (the CH-II cycle) starting from HCoL4 ([2H]L) and the Type II modified Chalk-Harrod cycle (the mCH-II cycle) from Me3SiCoL4 ([2Si]L) have been proposed as the reaction mechanisms, but neither mechanism is fully consistent with the experimental results. Density functional theory (DFT) calculations verified the reaction pathways of the two catalytic cycles, leading to the conclusion that the behavior of CNR as a ligand is similar to that of CO in catalysis, and a comparison of the activation energies of the rate-determining step of the two cycles suggests that the mCH-II cycle is more favorable. The mCH-II mechanism contradicts the following three experimental results: [2Si]L is not catalytically active without photolysis; vinylsilane is not formed; and facile alkene isomerization occurs. These discrepancies were resolved by assuming that both HCoL3 ([3H]L) and Me3SiCoL3 ([3Si]L) generated from [2H]L were present in the system and acted as catalysts; [3H]L was responsible for the alkene isomerization and thermal generation of [3Si]L, whereas [3Si]L initiated the hydrosilylation of alkenes through the mCH-II cycle. Vinylsilanes could be formed from an intermediate in the mCH-II cycle; however, this pathway is thermodynamically unfavorable.

    DOI： 10.1021/acs.organomet.3c00279

    Web of Science

    Scopus

    researchmap

  • Mechanistic Study of Reduction of Nitrite to NO by the Copper(II) Complex: Different Concerted Proton-Electron Transfer Reactivity between Nitrite and Nitro Complexes

    Yohei Kametani, Kei Ikeda, Kazunari Yoshizawa, Yoshihito Shiota

    Inorganic Chemistry   62 ( 34 )   13765 - 13774   2023.8   （ ISSN:0020-1669 eISSN:1520-510X ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    The literature contains numerous reports of copper complexes for nitrite (NO2-) reduction. However, details of how protons and electrons arrive and how nitric oxide (NO) is released remain unknown. The influence of the coordination mode of nitrite on reactivity is also under debate. Kundu and co-workers have reported nitrite reduction by a copper(II) complex [J. Am. Chem. Soc. 2020, 142, 1726-1730]. In their report, the copper(II) complex reduced nitrite using a phenol derivative as a reductant, resulting in NO, a hydroxyl copper(II) complex, and the corresponding biphenol. Also, the involvement of proton-coupled electron transfer was proposed by mechanistic studies. Herein, density functional theory calculations were performed to determine a mechanism for reduction of nitrite by a copper(II) complex. As a result of geometry optimization of an initial complex, two possible structures were obtained: Cu-ONO and Cu-NO2. Two possible reaction pathways initiated from Cu-ONO or Cu-NO2 were then considered. The calculation results indicated that the Cu-ONO pathway is energetically favorable. When changes in the electronic structure were considered, both pathways were found to involve concerted proton-electron transfer (CPET). In addition, an intrinsic reaction coordinate analysis revealed that the two pathways were achieved by different types of CPET. Furthermore, an intrinsic bond orbital analysis clearly indicated that, in the Cu-ONO pathway, the chemical events involved proceeded concertedly yet asynchronously.

    DOI： 10.1021/acs.inorgchem.3c01383

    Web of Science

    Scopus

    PubMed

    researchmap

  • Intramolecular Hiyama Coupling: Synthesis of 1,8,13-Trisubstituted Chiral Triptycenes with Three Different Substituents by Intramolecular Substituent Transfer

    Takayuki Iwata, Masato Hanada, Satoru Kumagai, Tatsuro Yoshinaga, Yoshihito Shiota, Kazunari Yoshizawa, Mitsuru Shindo

    Chemistry - A European Journal   29 ( 39 )   e202300988   2023.7   （ ISSN:0947-6539 eISSN:1521-3765 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    Herein, we describe Hiyama coupling via intramolecular substituent transfer from silicon on one blade of triptycenes to another to yield 1,8,13-trisubstituted chiral triptycenes. This reaction is attributed to the proximity effect of substituents on triptycene, which plays an important role in not only the formation of the oxy-palladacycle but also the activation of the silyl group to facilitate σ-bond metathesis. After bromination and nucleophilic ring opening, the second intramolecular Hiyama coupling provided various 1,8,13-trisubstituted chiral triptycenes. The optical resolution of 1,8,13-triptycene afforded an optically active form for the first time.

    DOI： 10.1002/chem.202300988

    Web of Science

    Scopus

    PubMed

    researchmap

  • Effect of Macrocycles on the Photochemical and Electrochemical Properties of Cobalt-Dehydrocorrin Complex: Formation and Investigation of Co(I) Species

    Keita Shichijo, Yohei Kametani, Yoshihito Shiota, Kazunari Yoshizawa, Mamoru Fujitsuka, Hisashi Shimakoshi

    Inorganic Chemistry   62 ( 30 )   11785 - 11795   2023.6   （ ISSN:0020-1669 eISSN:1520-510X ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    Co(II)-pyrocobester (P-Co(II)), a dehydrocorrin complex, was semisynthesized from vitamin B12 (cyanocobalamin), and its photochemical and electrochemical properties were investigated and compared to those of the cobester (C-Co(II)), the cobalt-corrin complex. The UV-vis absorptions of P-Co(II) in CH2Cl2, ascribed to the π-π* transition, were red-shifted compared to those of C-Co(II) due to the π-expansion of the macrocycle in the pyrocobester. The reversible redox couple of P-Co(II) was observed at E1/2 = −0.30 V vs Ag/AgCl in CH3CN, which was assigned to the Co(II)/Co(I) redox couple by UV-vis, ESR, and molecular orbital analysis. This redox couple was positively shifted by 0.28 V compared to that of C-Co(II). This is caused by the high electronegativity of the dehydrocorrin macrocycle, which was estimated by DFT calculations for the free-base ligands. The reactivity of the Co(I)-pyrocobester (P-Co(I)) was evaluated by the reaction with methyl iodide in CV and UV-vis to form a photosensitive Co(III)-CH3 complex (P-Co(III)-CH3). The properties of the excited state of P-Co(I), *Co(I), were also investigated by femtosecond transient absorption (TA) spectroscopy. The lifetime of *Co(I) was estimated to be 29 ps from the kinetic trace at 587 nm. The lifetime of *Co(I) became shorter in the presence of Ar-X, such as iodobenzonitrile (1a), bromobenzonitrile (1b), and chlorobenzonitrile (1c), and the rate constants of electron transfer (ET) between the *Co(I) and Ar-X were determined to be 2.9 × 1011 M-1 s-1, 4.9 × 1010 M-1 s-1, and 1.0 × 1010 M-1 s-1 for 1a, 1b, and 1c, respectively.

    DOI： 10.1021/acs.inorgchem.3c00882

    Web of Science

    Scopus

    PubMed

    researchmap

  • Site-selective radical reactions of kinetically stable open-shell singlet diradicaloid difluorenoheteroles with tributyltin hydride and azo-based radical initiators

    Naoki Tabata, Takumi Uchino, Chitoshi Kitamura, Kazunari Yoshizawa, Yoshihito Shiota, Shin Ichiro Kato

    Chemical Science   14 ( 22 )   5974 - 5982   2023.5   （ ISSN:2041-6520 eISSN:2041-6539 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    We have demonstrated site-selective radical reactions of the kinetically stable open-shell singlet diradicaloids difluoreno[3,4-b:4′,3′-d]thiophene (DFTh) and difluoreno[3,4-b:4′,3′-d]furan (DFFu) with tributyltin hydride (HSn(n-Bu)3) and azo-based radical initiators. Treatment of these diradicaloids with HSn(n-Bu)3 induces hydrogenation at the ipso-carbon in the five-membered rings, while treatment with 2,2′-azobis(isobutyronitrile) (AIBN) induces substitution at the carbon atoms in the peripheral six-membered rings. We have also developed one-pot substitution/hydrogenation reactions of DFTh/DFFu with various azo-based radical initiators and HSn(n-Bu)3. The resulting products can be converted into substituted DFTh/DFFu derivatives via dehydrogenation. Theoretical calculations unveiled a detailed mechanism of the radical reactions of DFTh/DFFu with HSn(n-Bu)3 and with AIBN, and that the site-selectivity of these radical reactions is controlled by the balance of the spin density and the steric hindrance in DFTh/DFFu.

    DOI： 10.1039/d3sc00381g

    Web of Science

    Scopus

    PubMed

    researchmap

  • Selective methane oxidation by molecular iron catalysts in aqueous medium

    Hiroto Fujisaki, Tomoya Ishizuka, Hiroaki Kotani, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Nature   616 ( 7957 )   476 - 481   2023.4   （ ISSN:0028-0836 eISSN:1476-4687 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：Springer Science and Business Media LLC  

    Using natural gas as chemical feedstock requires efficient oxidation of the constituent alkanes—and primarily methane1,2. The current industrial process uses steam reforming at high temperatures and pressures3,4 to generate a gas mixture that is then further converted into products such as methanol. Molecular Pt catalysts5–7 have also been used to convert methane to methanol8, but their selectivity is generally low owing to overoxidation—the initial oxidation products tend to be easier to oxidize than methane itself. Here we show that N-heterocyclic carbene-ligated FeII complexes with a hydrophobic cavity capture hydrophobic methane substrate from an aqueous solution and, after oxidation by the Fe centre, release a hydrophilic methanol product back into the solution. We find that increasing the size of the hydrophobic cavities enhances this effect, giving a turnover number of 5.0 × 102 and a methanol selectivity of 83% during a 3-h methane oxidation reaction. If the transport limitations arising from the processing of methane in an aqueous medium can be overcome, this catch-and-release strategy provides an efficient and selective approach to using naturally abundant alkane resources.

    DOI： 10.1038/s41586-023-05821-2

    Web of Science

    Scopus

    PubMed

    researchmap

    Other Link： https://www.nature.com/articles/s41586-023-05821-2

  • Safe, One-Pot, Homogeneous Direct Synthesis of H2O2

    Ogo, S; Yatabe, T; Tome, T; Takenaka, R; Shiota, Y; Kato, K

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   145 ( 8 )   4384 - 4388   2023.3   （ ISSN:0002-7863 eISSN:1520-5126 ）

    　More details

  • Safe, One-Pot, Homogeneous Direct Synthesis of H2O2

    Seiji Ogo, Takeshi Yatabe, Tamon Tome, Riko Takenaka, Yoshihito Shiota, Kenji Kato

    Journal of the American Chemical Society   145 ( 8 )   4384 - 4388   2023.2   （ ISSN:00027863 eISSN:20462069 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    This paper reports the first example of a reductive C(sp^3)–C(sp^3) homo-coupling of benzyl/allyl halides in aqueous solution by using H_2 as an electron source {turnover numbers (TONs) = 0.5–2.3 for 12 h}. This homo-coupling reaction, promoted by visible light, is catalysed by a water-soluble electron storage catalyst (ESC). The reaction mechanism, and four requirements to make it possible, are also described.

    DOI： 10.1021/jacs.2c13149

    Web of Science

    Scopus

    PubMed

    CiNii Research

    researchmap

  • A Computational Study on the Mechanism of Catalytic Cyclopropanation Reaction with Cobalt N-Confused Porphyrin: The Effects of Inner Carbon and Intramolecular Axial Ligand

    Osamu Iwanaga, Mayuko Miyanishi, Toshihiro Tachibana, Takaaki Miyazaki, Yoshihito Shiota, Kazunari Yoshizawa, Hiroyuki Furuta

    Molecules   27 ( 21 )   7266 - 7266   2022.10   （ eISSN:1420-3049 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：MDPI AG  

    The factors that affect acceleration and high trans/cis selectivity in the catalytic cyclopropanation reaction of styrene with ethyl diazoacetate by cobalt N-confused porphyrin (NCP) complexes were investigated using density functional theory calculations. The reaction rate was primarily related to the energy gap between the cobalt–carbene adduct intermediates, A and B, which was affected by the NCP skeletons and axial pyridine ligands more than the corresponding porphyrin complex. In addition, high trans/cis stereoselectivity was determined at the TS1 and, in part, in the isomerization process at the carbon-centered radical intermediates, Ctrans and Ccis.

    DOI： 10.3390/molecules27217266

    Web of Science

    Scopus

    PubMed

    researchmap

  • Spontaneous Assembly and Three‐Dimensional Stacking of Antiaromatic 5,15‐Dioxaporphyrin on HOPG

    Tsang-Wei Matt Chen, Yuki Tanaka, Yohei Kametani, Kum-Yi Cheng, Chih-Hsun Lin, Yi Rick Lin, Ting-Rong Hsu, Zuqian Chen, Jiping Hao, Shigeki Mori, Yoshihito Shiota, Kazunari Yoshizawa, Hiroyuki Furuta, Soji Shimizu, Chun-hsien Chen

    Angewandte Chemie International Edition   61 ( 48 )   e202212726   2022.10   （ ISSN:14337851 eISSN:15213773 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：Wiley  

    Antiaromatic compounds have recently received considerable attention because of their novel properties such as narrow HOMO–LUMO gaps and facile formation of mutual stacking. Here, the spontaneous assembly of antiaromatic meso-2-thienyl-substituted 5,15-dioxaporphyrin (DOP-1) is scrutinized at the liquid-solid interface by scanning tunneling microscopy (STM). Polymorphism in monolayers characterized by the orthogonal and parallel assemblies is found at the low concentration of 0.05 mM. The parallel assembly is more stable and dominantly formed at higher concentrations. Aggregation was observed at concentrations >0.2 mM, and the STM images of the aggregates implied the formation of stacked layers. The intrinsic electronic structures of the mutually stacked bilayer generated by applying an electric pulse to the monolayer were probed by scanning tunneling spectroscopy to reveal the narrowing of the HOMO–LUMO gap by about 20 % compared with the monolayer, thus suggesting significant molecular orbital interactions.

    DOI： 10.1002/anie.202212726

    Web of Science

    Scopus

    PubMed

    CiNii Research

    researchmap

  • Importance of steric bulkiness of iridium photocatalysts with PNNP tetradentate ligands for CO<sub>2</sub> reduction Reviewed

    Kenji Kamada, Jieun Jung, Yohei Kametani, Taku Wakabayashi, Yoshihito Shiota, Kazunari Yoshizawa, Seong Hee Bae, Manami Muraki, Masayuki Naruto, Keita Sekizawa, Shunsuke Sato, Takeshi Morikawa, Susumu Saito

    Chemical Communications   58 ( 66 )   9218 - 9221   2022.8   （ ISSN:1359-7345 eISSN:1364-548X ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Royal Society of Chemistry (RSC)  

    Steric bulkiness – the metric of the robustness of the self-photosensitized, single metal-active-site catalysis, elucidated in CO<sub>2</sub> photoreduction.

    DOI： 10.1039/d2cc01701f

    Web of Science

    Scopus

    PubMed

    researchmap

  • Mercury levels in hair are associated with reduced neurobehavioral performance and altered brain structures in young adults

    Takeuchi, H; Shiota, Y; Yaoi, K; Taki, Y; Nouchi, R; Yokoyama, R; Kotozaki, Y; Nakagawa, S; Sekiguchi, A; Iizuka, K; Hanawa, S; Araki, T; Miyauchi, CM; Sakaki, K; Nozawa, T; Ikeda, S; Yokota, S; Magistro, D; Sassa, Y; Kawashima, R

    COMMUNICATIONS BIOLOGY   5 ( 1 )   529   2022.6   （ eISSN:2399-3642 ）

    　More details

  • Mechanistic Study for the Reaction of B-12 Complexes with m-Chloroperbenzoic Acid in Catalytic Alkane Oxidations

    Jiamin Cheng, Yoshihito Shiota, Mikako Yamasaki, Kureha Izukawa, Yoshimitsu Tachi, Kazunari Yoshizawa, Hisashi Shimakoshi

    INORGANIC CHEMISTRY   61 ( 25 )   9710 - 9724   2022.6   （ ISSN:0020-1669 eISSN:1520-510X ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)   Publisher：AMER CHEMICAL SOC  

    The oxidation of alkanes with m-chloroperbenzoic acid (mCPBA) catalyzed by the B12 derivative, heptamethyl cobyrinate, was investigated under several conditions. During the oxidation of cyclohexane, heptamethyl cobyrinate works as a catalyst to form cyclohexanol and cyclohexanone at a 0.67 alcohol to ketone ratio under aerobic conditions in 1 h. The reaction rate shows a firstorder dependence on the [catalyst] and [mCPBA] while being independent of [cyclohexane]; Vobs = k2[catalyst][mCPBA]. The kinetic deuterium isotope effect was determined to be 1.86, suggesting that substrate hydrogen atom abstraction is not dominantly involved in the rate-determining step. By the reaction of mCPBA and heptamethyl cobyrinate at low temperature, the corresponding cobalt(III)acylperoxido complex was formed which was identified by UV-vis, IR, ESR, and ESI-MS studies. A theoretical study suggested the homolysis of the O-O bond in the acylperoxido complex to form Co(III)-oxyl (Co-O center dot) and the m-chlorobenzoyloxyl radical. Radical trapping experiments using Ntert-butyl-alpha-phenylnitrone and CCl3Br, product analysis of various alkane oxidations, and computer analysis of the free energy for radical abstraction from cyclohexane by Co(III)-oxyl suggested that both Co(III)-oxyl and the m-chlorobenzoyloxyl radical could act as hydrogen-atom transfer reactants for the cyclohexane oxidation.

    DOI： 10.1021/acs.inorgchem.2c01174

    Web of Science

    Scopus

    PubMed

    researchmap

  • Light-driven oxidation of CH<sub>4</sub> to C<sub>1</sub> chemicals catalysed by an organometallic Ru complex with O<sub>2</sub> Reviewed

    Tatsuya Nakano, Tsukasa Abe, Takahiro Matsumoto, Kento Kimura, Genta Nakamura, Shinya Hayami, Yoshihito Shiota, Kazunari Yoshizawa, Seiji Ogo

    RSC Advances   12 ( 20 )   12253 - 12257   2022.4   （ eISSN:2046-2069 ）

    　More details

    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Royal Society of Chemistry (RSC)  

    We have achieved aerobic transformation of methane to C<sub>1</sub> chemicals catalysed by a homogeneous organometallic catalyst with light energy input.

    DOI： 10.1039/d2ra01772e

    Web of Science

    Scopus

    PubMed

    CiNii Research

    researchmap

  • Light-driven oxidation of CH4 to C1 chemicals catalysed by an organometallic Ru complex with O2 Invited Reviewed International journal

    Nakano, T., Abe, T., Matsumoto, T., Kimura, K., Nakamura, G., Hayami, S., Shiota, Y., Yoshizawa, K. Ogo, S.

    RSC Advances.   12 ( 20 )   12253 - 12257   2022.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Mechanistic study on reduction of nitric oxide to nitrous oxide using a dicopper complex Reviewed

    Yohei Kametani, Tsukasa Abe, Kazunari Yoshizawa, Yoshihito Shiota

    Dalton Transactions   51 ( 14 )   5399 - 5403   2022.3   （ ISSN:1477-9226 eISSN:1477-9234 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    A density functional theory study was carried out to investigate the reduction mechanisms of NO to N2O using a dicopper complex reported by Zhang and coworkers (J. Am. Chem. Soc., 2019, 141, 10159-10164). The reaction mechanism consists of three steps: N-N bond formation, isomerization of the resultant N2O2 moiety, and cleavage of the N-O bond.

    DOI： 10.1039/d2dt00275b

    Web of Science

    Scopus

    PubMed

    researchmap

  • Synthesis, redox properties, and catalytic hydrogen gas generation of porphycene cobalt complexes Reviewed

    Zihan Zhou, Taro Koide, Yoshihito Shiota, Yoshio Yano, Ning Xu, Toshikazu Ono, Hisashi Shimakoshi, Kazunari Yoshizawa, Yoshio Hisaeda

    Journal of Porphyrins and Phthalocyanines   26 ( 3 )   263 - 272   2022.3   （ ISSN:1088-4246 eISSN:1099-1409 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    A new meso-tetrakis(3,5-di-tert-butylphenyl) substituted porphycene and its cobalt complex were synthesized and characterized. Several meso-tetraarylporphycene cobalt complexes having different substituents showed catalytic activity for the hydrogen gas evolution reaction (HER) in the presence of trifluoroacetic acid (TFA) under electrochemical reductive conditions. The electrochemical potential of the HER was -1.50V vs. Ag/AgCl in THF. The active species of this reaction were determined to be the ligand reduced species of Co(II) porphycenes. The catalytic efficiencies of the cobalt complexes of meso-aryl substituted porphycenes and meso-tetraphenylporphyrin were compared and meso-tetraphenyl porphycene cobalt complex exhibited the best current efficiency of 72%. Based on these experimental results and theoretical calculations, we proposed a possible HER mechanism of this system.

    DOI： 10.1142/S108842462250016X

    Web of Science

    Scopus

    researchmap

  • Augmented Self-Association by Electrostatic Forces in Thienopyrrole-Fused Thiadiazoles that Contain an Ester instead of an Ether Linker Reviewed

    Yukako Naito, Ryo Moriguchi, Chitoshi Kitamura, Taisuke Matsumoto, Toshitada Yoshihara, Tsutomu Ishi-i, Yuka Nagata, Hiroki Takeshita, Kazunari Yoshizawa, Yoshihito Shiota, Kazumasa Suzuki, Shin ichiro Kato

    Chemistry - An Asian Journal   17 ( 4 )   e202101341   2022.2   （ ISSN:1861-4728 eISSN:1861-471X ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    During the self-assembly of π-conjugated molecules, linkers and substituents can potentially add supportive noncovalent intermolecular interactions to π-stacking interactions. Here, we report the self-assembly behavior of thienopyrrole-fused thiadiazole (TPT) fluorescent dyes that possess ester or ether linkers and dodecyloxy side chains in solution and the condensed phase. A comparison of the self-association behavior of the ester- and ether-bridged compounds in solution using detailed UV-vis, fluorescence, and NMR spectroscopic studies revealed that the subtle replacement of the ether linkers by ester linkers leads to a distinct increase in the association constant (ca. 3–4 fold) and the enthalpic contribution (ca. 3 kcal mol−1). Theoretical calculations suggest that the ester linkers, which are in close proximity to one another due to the π-stacking interactions, induce attractive electrostatic forces and augment self-association. The self-assembly of TPT dyes into well-defined 1D clusters with high aspect ratios was observed, and their morphologies and crystallinity were investigated using SEM and X-ray diffraction analyses. TPTs with ester linkers exhibit a columnar liquid crystalline mesophase in the condensed phase.

    DOI： 10.1002/asia.202101341

    Web of Science

    Scopus

    PubMed

    researchmap

  • Importance of steric bulkiness of iridium photocatalysts with PNNP tetradentate ligands for CO2 reduction Reviewed International journal

    Kamada, K., Jung, J., Kametani, Y., Wakabayashi, T., Shiota, Y., Yoshizawa, K., Bae, S. H., Muraki, M., Naruto, M., Sekizawa, K., Sato, S., Morikawa, T. Saito, S.

    Chemical Communications.   58 ( 66 )   9218 - 9221   2022.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • C(sp3)-H bond activation by the carboxylate-adduct of osmium tetroxide (OsO<inf>4</inf>) Reviewed

    Tomohiro Fujimoto, Yuka Hirata, Hideki Sugimoto, Mayuko Miyanishi, Yoshihito Shiota, Kazunari Yoshizawa, Shinobu Itoh

    Dalton Transactions   51 ( 3 )   1123 - 1130   2022.1   （ ISSN:1477-9226 eISSN:1477-9234 ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    The reaction of osmium tetroxide (OsO4) and carboxylate anions (acetate: X- = AcO- and benzoate: X- = BzO-) gave 1 : 1 adducts, [OsO4(X)]- (1X), the structures of which were determined by X-ray crystallographic analysis. In both cases, the carboxylate anion X coordinates to the osmium centre to generate a distorted trigonal bipyramidal osmium(viii) complex. The carboxylate adducts show a negative shift of the redox potentials (E1/2) and a red shift of the νOsO stretches as compared to those of tetrahedral OsO4 itself. Despite the negative shift of E1/2, the reactivity of these adduct complexes 1X was enhanced compared to that of OsO4 in benzylic C(sp3)-H bond oxidation. The reaction obeyed the first-order kinetics on both 1X and the substrates, giving the second-order rate constant (k2), which exhibits a linear correlation with the C-H bond dissociation energy (BDEC-H) of the substrates (xanthene, 9,10-dihydroanthracene, fluorene and 1,2,3,4-tetrahydronaphthalene) and a kinetic deuterium isotope effect (KIE) of 9.7 (k2(xanthene-h2)/k2(xanthene-d2)). On the basis of these kinetic data together with the DFT calculation results, we propose a stepwise reaction mechanism involving rate-limiting benzylic hydrogen atom abstraction and subsequent rebound of the generated organic radical intermediate to a remaining oxido group on the osmium centre.

    DOI： 10.1039/d1dt03819b

    Web of Science

    Scopus

    PubMed

    researchmap

  • Theoretical Investigation into Selective Benzene Hydroxylation by Ruthenium-Substituted Keggin-Type Polyoxometalates Reviewed

    Kei Ikeda, Kazunari Yoshizawa, Yoshihito Shiota

    Inorganic Chemistry   61 ( 1 )   10 - 14   2022.1   （ ISSN:0020-1669 eISSN:1520-510X ）

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    Benzene hydroxylation catalyzed by ruthenium-substituted Keggin-type polyoxometalates [RuV(O)XW11O39]n- (RuVOX; X = Al, Ga, Si, Ge, P, As, S; heteroatoms; 3 ≤ n ≤ 6) is investigated using the density functional theory approach. As a possible side reaction, the water oxidation reaction is also considered. We found that the rate-determining step for water oxidation by RuVOX requires a higher activation free energy than the benzene hydroxylation reaction, suggesting that all of the RuVOX catalysts show high chemoselectivity toward benzene hydroxylation. Additionally, the heteroatom effect in benzene hydroxylation by RuVOX is discussed. The replacement of Si by X induces changes in the bond length of μ4O-X, resulting in a change in the activation free energy for benzene hydroxylation by RuVOX. Consequentially, RuVOS is expected to be the most effective catalyst among the (RuVOX) catalysts for the benzene hydroxylation reaction.

    DOI： 10.1021/acs.inorgchem.1c02605

    Web of Science

    Scopus

    PubMed

    researchmap

  • Halide-Adducts of OsO<inf>4</inf>. Structure and Reactivity in Alcohol-Oxidation Reviewed

    Tomohiro Fujimoto, Yuka Hirata, Hideki Sugimoto, Mayuko Miyanishi, Yoshihito Shiota, Kazunari Yoshizawa, Shinobu Itoh

    Bulletin of the Chemical Society of Japan   95 ( 1 )   64 - 72   2022.1   （ ISSN:0009-2673 eISSN:1348-0634 ）

    　More details

    Publishing type：Research paper (scientific journal)  

    Interaction of osmium tetroxide (OsO4) with a series of halide ions (X1 = I1, Br1, Cl1, and F1) is examined. Stable 1:1 adducts, [OsO4(X)]1 (1X), are formed in the case of Br1, Cl1, and F1, whereas redox reaction takes place with I1 to give [OsVIIO4]1 and I•. The adduct formation constant (KfX) increases as the basicity of the halide ion increases (Br1 < Cl1 < F1). Upon the adduct formation, the symmetric (¯(Os=O)sym) and asymmetric (¯(Os=O)asym) Os=O stretching vibration energies are lowered as compared with those of OsO4. The X-ray crystallographic analyses of the halide adducts indicate that the structural distortion of the osmium center from tetrahedron to trigonal bipyramid becomes larger as the KfX value becomes larger. 1F shows much higher reactivity compared with 1Br and 1Cl in the oxidation of benzyl alcohol to benzaldehyde, even though 1F has a lower reduction potential compared to 1Br and 1Cl. Mechanistic details of the alcohol oxidation reaction are evaluated by kinetic studies including Hammett analysis and kinetic deuterium isotope effect as well as by DFT calculations.

    DOI： 10.1246/bcsj.20210377

    Web of Science

    Scopus

    researchmap

  • Visualising Martensite Phase Fraction in Bulk Ferrite Steel by Superimposed Bragg-edge Profile Analysis of Wavelength resolved Neutron Transmission Imaging

    Sato, H; Kusumi, A; Shiota, Y; Hayashida, H; Su, YH; Parker, JD; Watanabe, K; Kamiyama, T; Kiyanagi, Y

    ISIJ INTERNATIONAL   62 ( 11 )   2319 - 2330   2022   （ ISSN:0915-1559 eISSN:1347-5460 ）

    　More details

  • Halide-Adducts of OsO<inf>4</inf>. Structure and Reactivity in Alcohol-Oxidation Reviewed International journal

    Tomohiro Fujimoto, Yuka Hirata, Hideki Sugimoto, Mayuko Miyanishi, Yoshihito Shiota, Kazunari Yoshizawa, Shinobu Itoh

    Bulletin of the Chemical Society of Japan   95 ( 1 )   64 - 72   2021.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Electrochemical Synthesis of Cyanoformamides from Trichloroacetonitrile and Secondary Amines Mediated by the B12Derivative Invited Reviewed International journal

    Mohammad Moniruzzaman, Yoshio Yano, Toshikazu Ono, Hisashi Shimakoshi, Yoshihito Shiota, Kazunari Yoshizawa, Yoshio Hisaeda

    Journal of Organic Chemistry   86 ( 22 )   16134 - 16143   2021.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Tin(II)–Nitrene Radical Complexes Formed by Electron Transfer from Redox-Active Ligand to Organic Azides and Their Reactivity in C(sp3)–H Activation Reviewed

    60 ( 24 )   18603 - 18607   2021.11

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    A tin(II) complex coordinated by a sterically demanding o-phenylenediamido ligand is synthesized. The ligand is redox-active to reach a tin(II) complex with the diiminobenzosemiquinone radial anion in the oxidation by AgPF6. The tin(II) complex reacts with a series of nosylazides (x-NO2C6H4–SO2–N3; x = o, m, or p) at −30 °C to yield the corresponding nitrene radical bound tin(II) complexes. The nitrene radical complexes exhibit C(sp3)–H activation and amination reactivity.

    DOI： 10.1021/acs.inorgchem.1c02806

  • S,C,C- and O,C,C-Bridged Triarylamines and Their Persistent Radical Cations Reviewed

    Shunpei Kataoka, Shuichi Suzuki, Yoshihito Shiota, Kazunari Yoshizawa, Taisuke Matsumoto, Motoko S. Asano, Toshitada Yoshihara, Chitoshi Kitamura, Shin-ichiro Kato

    The Journal of Organic Chemistry   86 ( 18 )   12559 - 12568   2021.9

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.joc.1c00969

  • Manipulating electron redistribution to achieve electronic pyroelectricity in molecular [FeCo] crystals. Reviewed International journal

    Pritam Sadhukhan, Shu-Qi Wu, Jeremy Ian Long, Takumi Nakanishi, Shinji Kanegawa, Kaige Gao, Kaoru Yamamoto, Hajime Okajima, Akira Sakamoto, Michael L Baker, Thomas Kroll, Dimosthenis Sokaras, Atsushi Okazawa, Norimichi Kojima, Yoshihito Shiota, Kazunari Yoshizawa, Osamu Sato

    Nature communications   12 ( 1 )   4836 - 4836   2021.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/s41467-021-25041-4

  • Quadruple Role of Pd Catalyst in Domino Reaction Involving Aryl to Alkyl 1,5‐Pd Migration to Access 1,9‐Bridged Triptycenes Reviewed

    Chemistry – A European Journal   27 ( 45 )   11548 - 11553   2021.8

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    A Pd-catalyzed domino reaction of 1,8,13-tribromo-9-methoxytriptycenes is reported. Under conventional Suzuki coupling conditions, the triptycenes underwent multiple transformations to give 1,9-bridged triptycenes. Based on mechanistic investigations, a single Pd catalyst functions as Pd0, PdII and PdIV species to catalyze four distinct processes: (1) aryl to alkyl 1,5-Pd migration, (2) intramolecular arylation, (3) homocoupling of phenylboronic acid and (4) Suzuki coupling. DFT calculations revealed that 1,5-Pd migration likely proceeds via both concerted PdII and stepwise PdIV routes. Asymmetric synthesis of the chiral triptycenes, as well as optical resolution, and further transformation are also reported.

    DOI： 10.1002/chem.202101728

  • Mechanistic Insights into the Dicopper-Complex-Catalyzed Hydroxylation of Methane and Benzene Using Nitric Oxide: A DFT Study Reviewed

    Tsukasa Abe, Yohei Kametani, Kazunari Yoshizawa, Yoshihito Shiota

    Inorganic Chemistry   60 ( 7 )   4599 - 4609   2021.4

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.0c03558

  • One-Pot Synthesis of Tertiary Amides from Organic Trichlorides through Oxygen Atom Incorporation from Air by Convergent Paired Electrolysis Reviewed

    Zhongli Luo, Kenji Imamura, Yoshihito Shiota, Kazunari Yoshizawa, Yoshio Hisaeda, Hisashi Shimakoshi

    The Journal of Organic Chemistry   86 ( 8 )   5983 - 5990   2021.4

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.joc.1c00161

  • Arylene-hexaynylene and -octaynylene macrocycles: Extending the polyyne chains drives self-association by enhanced dispersion force Invited Reviewed International journal

    Kato, S. I., Kumagai, R., Abe, T., Higuchi, C., Shiota, Y., Yoshizawa, K., Takahashi, N., Yamamoto, K., Hossain, M. Z., Hayashi, K., Hirose, T. Nakamura, Y.

    Chemical Communications.   57 ( 5 )   576 - 579   2021.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Oxygen Atom Insertion into the Osmium–Carbon Bond via an Organometallic Oxido–Osmium(V) Intermediate Reviewed

    40 ( 2 )   102 - 106   2021.1

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    A cyclometalated osmium(III) complex, [OsIIICl(phpy)(tpy)]+ (OsIII(phpy); phpy = 2-C6H4-2-C5H4N-κC,N) is synthesized from OsIIICl3(tpy) (tpy = 2,26,2″-terpyridine) and 2-phenylpyridine (H-phpy) in the presence of AgPF6, in which the metalated carbon atom is disposed trans to the chlorido ligand. Oxidation of OsIII(phpy) with oxygen atom transfer oxidants such as N-methylmorpholine N-oxide (NMO), N,N-dimethylaniline N-oxide (DMAO), H2O2, t-BuOOH, and m-chloroperoxybenzoic acid (m-CPBA) in CH3CN or electron transfer type oxidants such as (NH4)2S2O8 and ammonium hexanitratocerate (CAN) in H2O/acetone causes oxygen atom insertion between the osmium(III)-carbon bond to give a phenoxido-osmium(III) complex OsIII(O-phpy). Isotope labeling experiments using H218O and kinetic studies as well as calculation studies indicate formation of an organometallic oxido-osmium(V) complex as the active intermediate.

    DOI： 10.1021/acs.organomet.0c00772

  • Macroscopic Polarization Change via Electron Transfer in a Valence Tautomeric Cobalt Complex Reviewed

    Shu-Qi Wu, Meijiao Liu, Kaige Gao, Shinji Kanegawa, Yusuke Horie, Genki Aoyama, Hajime Okajima, Akira Sakamoto, Michael L. Baker, Myron S. Huzan, Peter Bencok, Tsukasa Abe, Yoshihito Shiota, Kazunari Yoshizawa, Wenhuang Xu, Hui-Zhong Kou, Osamu Sato

    Nature Communications   11 ( 1 )   2020.12

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/s41467-020-15988-1

  • Photocatalytic hydrogen evolution using a Ru(ii)-bound heteroaromatic ligand as a reactive site Reviewed

    Takuya Sawaki, Tomoya Ishizuka, Nanase Namura, Dachao Hong, Mayuko Miyanishi, Yoshihito Shiota, Hiroaki Kotani, Kazunari Yoshizawa, Jieun Jung, Shunichi Fukuzumi, Takahiko Kojima

    DALTON TRANSACTIONS   49 ( 47 )   17230 - 17242   2020.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/d0dt03546g

  • Mechanistic Insight into Concerted Proton-Electron Transfer of a Ru(IV)-Oxo Complex: A Possible Oxidative Asynchronicity. Reviewed International journal

    Hiroaki Kotani, Hinatsu Shimomura, Kei Ikeda, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Journal of the American Chemical Society   142 ( 40 )   16982 - 16989   2020.10

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.0c05738

  • Redox properties of a bipyrimidine-bridged dinuclear ruthenium(II) complex Reviewed

    Tomoya Ishizuka, Masaki Itogawa, Hinatsu Shimomura, Yoshihito Shiota, Hiroaki Kotani, Kazunari Yoshizawa, Takahiko Kojima

    INORGANIC CHEMISTRY COMMUNICATIONS   120   2020.10

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1016/j.inoche.2020.108150

  • Selective catalytic 2e−-oxidation of organic substrates by an FeII complex having an N-heterocyclic carbene ligand in water Reviewed International journal

    56 ( 68 )   9783 - 9786   2020.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    An FeII complex, 1, having a pentadentate ligand with an NHC moiety catalyzes substrate oxidation to afford 2e-oxidized products with high selectivity by suppression of overoxidation in water. A Bell-Evance-Polanyi plot for the substrate oxidation catalyzed by 1 exhibited an inflection point around 86 kcal mol-1, indicating strong C-H abstraction ability of the reactive species derived from 1.

  • Active catalyst for methane hydroxylation by an iridium-oxo complex Reviewed

    Kazunari Yoshizawa, Kei Ikeda, Muhammad Haris Mahyuddin, Yoshihito Shiota

    ACS Catalysis   10 ( 15 )   8254 - 8262   2020.8

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acscatal.0c01610

  • Anthranoxides as Highly Reactive Arynophiles for the Synthesis of Triptycenes Reviewed

    Takayuki Iwata, Mizuki Hyodo, Takuto Fukami, Yoshihito Shiota, Kazunari Yoshizawa, Mitsuru Shindo

    26 ( 39 )   8506 - 8510   2020.7

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.202002065

  • Quenching and Restoration of Orbital Angular Momentum through a Dynamic Bond in a Cobalt(II) Complex Reviewed

    Sheng-Qun Su, Shu-Qi Wu, Michael L. Baker, Peter Bencok, Nobuaki Azuma, Yuji Miyazaki, Motohiro Nakano, Soonchul Kang, Yoshihito Shiota, Kazunari Yoshizawa, Shinji Kanegawa, Osamu Sato

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   142 ( 26 )   11434 - 11441   2020.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.0c02257

  • Theoretical Study of the Direct Conversion of Methane to Methanol Using H<inf>2</inf>O<inf>2</inf>as an Oxidant on Pd and Au/Pd Surfaces Reviewed

    P. K. Sajith, Aleksandar Staykov, Masataka Yoshida, Yoshihito Shiota, Kazunari Yoshizawa

    Journal of Physical Chemistry C   124 ( 24 )   13231 - 13239   2020.6

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.jpcc.0c03237

  • Theoretical rationalization for the equilibrium between (μ–η2:η2-peroxido)CuIICuII and bis(μ-oxido)CuIIICuIII complexes: perturbational effects from ligand frameworks Reviewed International journal

    49 ( 20 )   6710 - 6717   2020.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DFT calculations are carried out to investigate the geometric effects of the supporting ligands in the relative energies of the (μ-η2:η2-peroxido)CuIICuII complex 1 and the bis(μ-oxido)CuIIICuIII complex 2. The N3-tridentate ligand bearing acyclic propane diamine framework La preferentially provided 1, whereas the N3-tridentate ligand with cyclic diamine framework such as 1,4-diazacycloheptane Lb gave 2 after the oxygenation of the corresponding CuI complexes as reported previously [S. Itoh, et al., Inorg. Chem., 2014, 53, 8786-8794]. Calculations at the B3LYP∗-D3 level of theory can reasonably explain the experimental results in relative energies, structures and harmonic frequencies of 1 and 2. Perturbational effects of the diamine chelates of La and Lb especially on the equilibrium of 1 and 2 are investigated in detail. In the range from 2.30 Å to 3.40 Å of the N-N distance in the diamine moiety, 1 is more stable than 2 by 8.4 kcal mol-1 at the distance of 3.40 Å. Calculated potential energies indicate that the decrease in the N-N distance is associated with a decrease in energy of 2, leading that 2 can be most stabilized at the N-N distance of 2.60 Å. Furthermore, molecular orbitals analyses are performed to explain that the energy gaps between the σ∗ orbital of the O-O bond and the dx2-y2 orbitals of the CuII ions of 1 get small as the diamine moiety is shrunk, leading to facilitate the O-O bond cleavage from 1 to 2.

  • Three‐step Spin State Transition and Hysteretic Proton Transfer in the Crystal of an Iron(II) Hydrazone Complex Reviewed

    59 ( 35 )   14781 - 14787   2020.5

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    A proton–electron coupling system, exhibiting unique bistability or multistability of the protonated state, is an attractive target for developing new switchable materials based on proton dynamics. Herein, we present an iron(II) hydrazone crystalline compound, which displays the stepwise transition and bistability of proton transfer at the crystal level. These phenomena are realized through the coupling with spin transition. Although the multi-step transition with hysteresis has been observed in various systems, the corresponding behavior of proton transfer has not been reported in crystalline systems; thus, the described iron(II) complex is the first example. Furthermore, because proton transfer occurs only in one of the two ligands and π electrons redistribute in it, the dipole moment of the iron(II) complexes changes with the proton transfer, wherein the total dipole moment in the crystal was canceled out owing to the antiferroelectric-like arrangement.

    DOI： 10.1002/anie.202006763

  • Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)-Imidazole Composite Investigated by Molecular Dynamics Reviewed

    Yuta Hori, Toshiya Suetake, Yoshihito Shiota, Kazunari Yoshizawa, Yasuteru Shigeta, Tomonori Ida, Motohiro Mizuno

    ACS APPLIED POLYMER MATERIALS   2 ( 4 )   1561 - 1568   2020.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acsapm.9b01222

  • Room-temperature activation of methane and direct formations of acetic acid and methanol on Zn-ZSM-5 zeolite: A mechanistic DFT study

    Muhammad Haris Mahyuddin, Seiya Tanaka, Yoshihito Shiota, Kazunari Yoshizawa

    Bulletin of the Chemical Society of Japan   93 ( 3 )   345 - 354   2020.3

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/BCSJ.20190282

  • Cover Feature: Mechanistic Study on Ring-Contracting Skeletal Rearrangement from Porphycene to Isocorrole by Experimental and Theoretical Methods (Eur. J. Org. Chem. 12/2020) Reviewed

    Taro Koide, Takafumi Maeda, Tsukasa Abe, Yoshihito Shiota, Yoshio Yano, Toshikazu Ono, Kazunari Yoshizawa, Yoshio Hisaeda

    European Journal of Organic Chemistry   2020 ( 12 )   1783 - 1783   2020.3

    　More details

    Language：Others   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/ejoc.202000226

  • Computational Study on the Light-Induced Oxidation of Iridium-Aqua Complex to Iridium-Oxo Complex over WO<inf>3</inf>(001) Surface Reviewed International journal

    Kei Ikeda, Muhammad Haris Mahyuddin, Yoshihito Shiota, Aleksandar Staykov, Takahiro Matsumoto, Seiji Ogo, Kazunari Yoshizawa

    Inorganic chemistry   59 ( 1 )   415 - 422   2020.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Chemical transformations of push-pull fluorenones: Push-pull dibenzodicyanofulvenes as well as fluorenone- And dibenzodicyanofulvene-tetracyanobutadiene conjugates Invited Reviewed International journal

    Shin Ichiro Kato, Tomokazu Kijima, Yoshihito Shiota, Tsukasa Abe, Satoshi Kuwako, Hidenori Miyauchi, Naoki Yoshikawa, Koji Yamamoto, Kazunari Yoshizawa, Toshitada Yoshihara, Seiji Tobita, Yosuke Nakamura

    Organic and Biomolecular Chemistry   18 ( 22 )   4198 - 4209   2020.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Temperature dependence of spherical electron transfer in a nanosized [Fe14] complex Reviewed International journal

    Wei Huang, Shuqi Wu, Xiangwei Gu, Yao Li, Atsushi Okazawa, Norimichi Kojima, Shinya Hayami, Michael L. Baker, Peter Bencok, Mariko Noguchi, Yuji Miyazaki, Motohiro Nakano, Takumi Nakanishi, Shinji Kanegawa, Yuji Inagaki, Tatsuya Kawae, Gui Lin Zhuang, Yoshihito Shiota, Kazunari Yoshizawa, Dayu WuOsamu Sato

    Nature communications   10 ( 1 )   5510   2019.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/s41467-019-13279-y

  • Cupric-superoxide complex that induces a catalytic aldol reaction-type C–C bond formation Reviewed International journal

    2 ( 1 )   12   2019.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Much recent attention has been focused on the structure and reactivity of transition-metal superoxide complexes, among which mononuclear copper(II)-superoxide complexes are recognized as key reactive intermediates in many biological and abiological dioxygen-activation processes. So far, several types of copper(II)-superoxide complexes have been developed and their electrophilic reactivity has been explored in C–H and O–H bond activation reactions. Here we demonstrate that a mononuclear copper(II)-(end-on)superoxide complex supported by a N-[(2-pyridyl)methyl]-1,5-diazacyclooctane tridentate ligand can induce catalytic C–C bond formation reaction between carbonyl compounds (substrate) and the solvent molecule (acetone), giving β-hydroxy-ketones (aldol). Kinetic and spectroscopic studies at low temperature as well as DFT calculation studies support a nucleophilic reactivity of the superoxide species toward the carbonyl compounds, providing new insights into the reactivity of transition-metal superoxide species not only in biological oxidation reactions but also in synthetic organic chemistry.

  • Giant anisotropic thermal expansion actuated by thermodynamically assisted reorientation of imidazoliums in a single crystal Reviewed International journal

    Zi Shuo Yao, Hanxi Guan, Yoshihito Shiota, Chun Ting He, Xiao Lei Wang, Shu Qi Wu, Xiaoyan Zheng, Sheng Qun Su, Kazunari Yoshizawa, Xueqian Kong, Osamu Sato, Jun Tao

    Nature communications   10 ( 1 )   4805   2019.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/s41467-019-12833-y

  • Mechanistic Study on Ring-Contracting Skeletal Rearrangement from Porphycene to Isocorrole by Experimental and Theoretical Methods Reviewed International journal

    Taro Koide, Takafumi Maeda, Tsukasa Abe, Yoshihito Shiota, Yoshio Yano, Toshikazu Ono, Kazunari Yoshizawa, Yoshio Hisaeda

    European Journal of Organic Chemistry   2020 ( 12 )   1811 - 1816   2019.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： https://doi.org/10.1002/ejoc.201901659

  • Mechanistic insights into methane oxidation by molecular oxygen under photoirradiation: Controlled radical chain reactions Invited Reviewed International journal

    Yuta Hori, Tsukasa Abe, Yoshihito Shiota, Kazunari Yoshizawa

    Bulletin of the Chemical Society of Japan   92 ( 11 )   1840 - 1846   2019.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.20190171

  • An azulene-based chiral helicene and its air-stable cation radical Reviewed International journal

    Masahiro Narita, Takaaki Teraoka, Toshihiro Murafuji, Yoshihito Shiota, Kazunari Yoshizawa, Shigeki Mori, Hidemitsu Uno, Shinji Kanegawa, Osamu Sato, Kenta Goto, Fumito Tani

    Bulletin of the Chemical Society of Japan   92 ( 11 )   1867 - 1873   2019.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.20190219

  • Role of Amino Acid Residues for Dioxygen Activation in the Second Coordination Sphere of the Dicopper Site of pMMO Reviewed International journal

    Mayuko Miyanishi, Tsukasa Abe, Yuta Hori, Yoshihito Shiota, Kazunari Yoshizawa

    JournalInorganic chemistry   58 ( 18 )   12280 - 12288   2019.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.9b01752

  • Local structures and electronic properties of In atoms in In-doped ZnO Reviewed International journal

    Yuta Hori, Yoshihito Shiota, Tomonori Ida, Kazunari Yoshizawa, Motohiro Mizuno

    Thin Solid Films   685   428 - 433   2019.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex Reviewed International journal

    Takumi Nakanishi, Yuta Hori, Hiroyasu Sato, Shu Qi Wu, Atsushi Okazawa, Norimichi Kojima, Takashi Yamamoto, Yasuaki Einaga, Shinya Hayami, Yusuke Horie, Hajime Okajima, Akira Sakamoto, Yoshihito Shiota, Kazunari Yoshizawa, Osamu Sato

    Journal of the American Chemical Society   141 ( 36 )   14384 - 14393   2019.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.9b07204

  • Real-space observation of far- and near-field-induced photolysis of molecular oxygen on an Ag(110) surface by visible light Reviewed International journal

    Chenfang Lin, Kei Ikeda, Yoshihito Shiota, Kazunari Yoshizawa, Takashi Kumagai

    Journal of Chemical Physics   151 ( 14 )   144705   2019.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.5112158

  • Formation of a Ruthenium(V) - Imido Complex and the Reactivity in Substrate Oxidation in Water through the Nitrogen Non-Rebound Mechanism Reviewed International journal

    Tomoya Ishizuka, Taichi Kogawa, Misaki Makino, Yoshihito Shiota, Kazuaki Ohara, Hiroaki Kotani, Shunsuke Nozawa, Shin Ichi Adachi, Kentaro Yamaguchi, Kazunari Yoshizawa, Takahiko Kojima

    Inorganic chemistry   58 ( 19 )   12815 - 12824   2019.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 0.1021/acs.inorgchem.9b01781

  • Methane selective oxidation to methanol by metal-exchanged zeolites: A review of active sites and their reactivity Reviewed International journal

    Muhammad Haris Mahyuddin, Yoshihito Shiota, Kazunari Yoshizawa

    Catalysis Science and Technology   9 ( 8 )   1744 - 1768   2019.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c8cy02414f

  • Iron complex of a quadruply fused porphyrin: Synthesis, structure and redox properties Reviewed International journal

    Tomoya Ishizuka, Keiyu Komamura, Yuta Saegusa, Shogo Tanaka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Journal of Porphyrins and Phthalocyanines   24 ( 01n03 )   1 - 7   2019.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1142/S1088424619500846

  • Visible light-driven cross-coupling reactions of alkyl halides with phenylacetylene derivatives for C(sp3)-C(sp) bond formation catalyzed by a B12 complex Reviewed International journal

    Li Chen, Yohei Kametani, Kenji Imamura, Tsukasa Abe, Yoshihito Shiota, Kazunari Yoshizawa, Yoshio Hisaeda, Hisashi Shimakoshi

    Chemical Communications   55 ( 87 )   13070 - 13073   2019.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c9cc06185a

  • Dual Catalytic Cycle of H2 and H2O Oxidations by a Half-Sandwich Iridium Complex: A Theoretical Study Reviewed International journal

    Kei Ikeda, Yuta Hori, Muhammad Haris Mahyuddin, Yoshihito Shiota, Aleksandar Staykov, Takahiro Matsumoto, Kazunari Yoshizawa, Seiji Ogo

    Inorganic chemistry   58 ( 11 )   7274 - 7284   2019.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.9b00307

  • Fundamental electron-transfer and proton-coupled electron-transfer properties of Ru(iv)-oxo complexes Reviewed International journal

    Hiroaki Kotani, Hinatsu Shimomura, Momoka Horimoto, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Sachiko Yanagisawa, Yuka Kawahara-Nakagawa, Minoru Kubo, Takahiko Kojima

    Dalton Transactions   48 ( 35 )   13154 - 13161   2019.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • High-temperature cooperative spin crossover transitions and single-crystal reflection spectra of [Fe III (qsal) 2 ](CH 3 OSO 3 ) and related compounds Reviewed International journal

    Kazuyuki Takahashi, Kaoru Yamamoto, Takashi Yamamoto, Yasuaki Einaga, Yoshihito Shiota, Kazunari Yoshizawa, Hatsumi Mori

    Crystals   9 ( 2 )   81   2019.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.3390/cryst9020081

  • Redox behaviour of the β-dihydroporphycene cobalt complex: study on the effect of hydrogenation of the ligand Reviewed International journal

    48 ( 3 )   872 - 881   2019.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    The dihydrogenated porphycene cobalt(ii) complex was synthesized and electrochemical experiments were carried out. The one-electron reduction of the complex proceeded at the central metal to afford the Co(i) species; in contrast, for the non-hydrogenated porphycene cobalt(ii) complex, the one-electron reduction gave the ligand reduced radical anion species. The reactivity of the one-electron reduced species with alkyl halides showed clear differences between the complexes. Hydrogenation of the β-position of the porphycene makes it possible to generate a central cobalt reduced species possessing a higher reactivity than the ligand reduced radical anion species.

    DOI： 10.1039/c8dt03743d

  • Importance of the Reactant-State Potentials of Chromium(V)-Oxo Complexes to Determine the Reactivity in Hydrogen-Atom Transfer Reactions Invited Reviewed International journal

    Hiroaki Kotani, Suzue Kaida, Tomoya Ishizuka, Kaoru Mieda, Miyuki Sakaguchi, Takashi Ogura, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Inorganic chemistry   57 ( 21 )   13929 - 13936   2018.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.8b02453

  • Importance of the Reactant-State Potentials of Chromium(V)-Oxo Complexes to Determine the Reactivity in Hydrogen-Atom Transfer Reactions Reviewed

    Kotani, Hiroaki, Kaida, Suzue, Ishizuka, Tomoya, Mieda, Kaoru, Sakaguchi, Miyuki, Ogura, Takashi, Shiota, Yoshihito, Yoshizawa, Kazunari, Kojima, Takahiko

    Inorganic Chemistry   57 ( 21 )   13929 - 13936   2018.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Importance of the Reactant-State Potentials of Chromium(V)-Oxo Complexes to Determine the Reactivity in Hydrogen-Atom Transfer Reactions
    A new chromium(V)-oxo complex, [Cr(O)(6-COO-py-tacn)] (1; 6-COO-py-tacn = 1-(6-carboxylato-2-pyridylmethyl)-4,7-dimethyl-1,4,7-triazacyclononane), was synthesized and characterized to evaluate the reactivity of Cr(O) complexes in a hydrogen-atom transfer (HAT) reaction by comparing it with that of a previously reported Cr(O) complex, [Cr(O)(6-COO-tpa)] (2; 6-COO-tpa = N, N-bis(2-pyridylmethyl)- N-(6-carboxylato-2-pyridylmethyl)amine). Definitive differences of these two Cr(O) complexes were observed in resonance Raman scatterings of the Cr-O bond (ν = 911 cm for 1 and 951 cm for 2) and the reduction potential (0.73 V vs SCE for 1 and 1.23 V for 2); this difference should be derived from that of the ligand bound at the trans position to the oxo ligand, a tertiary amino group in 1, and a pyridine nitrogen in 2. When we employed 9,10-dihydroanthracene as a substrate, the second-order rate constant ( k) of 1 was 4000 times smaller than that of 2. Plots of normalized k values for both complexes relative to bond dissociation energies (BDEs) of C-H bonds to be cleaved in several substrates showed a pair of parallel lines with slopes of -0.91 for 1 and -0.62 for 2, indicating that the HAT

    DOI： 10.1021/acs.inorgchem.8b02453

  • Theoretical Overview of Methane Hydroxylation by Copper-Oxygen Species in Enzymatic and Zeolitic Catalysts Reviewed International journal

    M. Haris Mahyuddin, Yoshihito Shiota, Aleksandar Staykov, Kazunari Yoshizawa

    Accounts of Chemical Research   51 ( 10 )   2382 - 2390   2018.10

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.accounts.8b00236

  • Intermediate-Spin Iron(III) Complexes Having a Redox-Noninnocent Macrocyclic Tetraamido Ligand Reviewed International journal

    Takahiko Kojima, Fumiya Ogishima, Takahisa Nishibu, Hiroaki Kotani, Tomoya Ishizuka, Toshihiro Okajima, Shunsuke Nozawa, Yoshihito Shiota, Kazunari Yoshizawa, Hiroyoshi Ohtsu, Masaki Kawano, Takuya Shiga, Hiroki Oshio

    Inorganic chemistry   57 ( 16 )   9683 - 9695   2018.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.8b00037

  • Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu2O and Cu3O3 Active Species Reviewed International journal

    M. Haris Mahyuddin, Takahiro Tanaka, Aleksandar Staykov, Yoshihito Shiota, Kazunari Yoshizawa

    Inorganic chemistry   57 ( 16 )   10146 - 10152   2018.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.8b01329

  • A Cocatalyst that Stabilizes a Hydride Intermediate during Photocatalytic Hydrogen Evolution over a Rhodium-Doped TiO2 Nanosheet Reviewed International journal

    Shintaro Ida, Kenta Sato, Tetsuya Nagata, Hidehisa Hagiwara, Motonori Watanabe, Namhoon Kim, Yoshihito Shiota, Michio Koinuma, Sakae Takenaka, Takaaki Sakai, Elif Ertekin, Tatsumi Ishihara

    Angewandte Chemie - International Edition   57 ( 29 )   9073 - 9077   2018.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/anie.201803214

  • Two Discrete RuCp* (Cp*=Pentamethylcyclopentadienyl) Binding Modes of N-Confused Porphyrins: Peripheral π Complex and Sitting Atop Ruthenocenophane Complex by Skeletal Transformation Invited Reviewed International journal

    24 ( 26 )   6742 - 6746   2018.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Complexation of a RuCp* cation with N-confused tetraarylporphyrins (NCPs) forms directly bound ruthenium(II) pentamethylcyclopentadienyl (Cp*) π-complex on a specific meso-aryl group (e.g., phenyl) neighboring peripheral imino nitrogen of NCPs in high yields. In contrast, in the case of NCPs bearing bulky meso-substituents (e.g., 3,5-di-tert-butylphenyl), new ruthenocenophane-like complex embedded on an N-confused calix[4]phyrin was formed through multiple C−H bond activation of methyl groups of Cp* ligand. The mechanistic insight into the formation of the ruthenocenophane was derived from DFT calculations.

    DOI： 10.1002/chem.201801237

  • Mechanistic Insights into Homogeneous Electrocatalytic and Photocatalytic Hydrogen Evolution Catalyzed by High-Spin Ni(II) Complexes with S2N2‑Type Tetradentate Ligands Reviewed

    57 ( 12 )   7180 - 7190   2018.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    We report homogeneous electrocatalytic and photocatalytic H evolution using two Ni(II) complexes with SN-type tetradentate ligands bearing two different sizes of chelate rings as catalysts. A Ni(II) complex with a five-membered SCS-Ni chelate ring (1) exhibited higher activity than that with a six-membered SCS-Ni chelate ring (2) in both electrocatalytic and photocatalytic H evolution despite both complexes showing the same reduction potentials. A stepwise reduction of the Ni center from Ni(II) to Ni(0) was observed in the electrochemical measurements; the first reduction is a pure electron transfer reaction to form a Ni(I) complex as confirmed by electron spin resonance measurements, and the second is a 1e/1H proton-coupled electron transfer reaction to afford a putative Ni(II)-hydrido (Ni-H) species. We also clarified that Ni(II) complexes can act as homogeneous catalysts in the electrocatalytic H evolution, in which complex 1 exhibited higher reactivity than that of 2. In the photocatalytic system using [Ru(bpy)] as a photosensitizer and sodium ascorbate as a reductant, complex 1 with the five-membered chelate ring also showed higher catalytic activity than that of 2 with the si

    DOI： 10.1021/acs.inorgchem.8b00881

  • Cobalt-Carbon Bond Formation Reaction via Ligand Reduction of Porphycene-Cobalt(II) Complex and Its Noninnocent Reactivity Invited Reviewed International journal

    Taro Koide, Isao Aritome, Tatsuya Saeki, Yoshitsugu Morita, Yoshihito Shiota, Kazunari Yoshizawa, Hisashi Shimakoshi, Yoshio Hisaeda

    ACS Omega   3 ( 4 )   4027 - 4034   2018.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acsomega.8b00239

  • Disilaruthena- and Ferracyclic Complexes Containing Isocyanide Ligands as Effective Catalysts for Hydrogenation of Unfunctionalized Sterically Hindered Alkenes Reviewed International journal

    Yusuke Sunada, Hajime Ogushi, Taiji Yamamoto, Shoko Uto, Mina Sawano, Atsushi Tahara, Hiromasa Tanaka, Yoshihito Shiota, Kazunari Yoshizawa, Hideo Nagashima

    Journal of the American Chemical Society   140 ( 11 )   4119 - 4134   2018.3

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.8b00812

  • Methane Partial Oxidation over [Cu2(μ-O)]2+ and [Cu3(μ-O)3]2+ Active Species in Large-Pore Zeolites Reviewed International journal

    8 ( 2 )   1500 - 1509   2018.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Copper-containing large-pore zeolites, such as Cu-mordenite (Cu-MOR) and Cu-omega (Cu-MAZ), oxidize methane to yield a high amount of methanol. Two distinct active centers in MOR zeolite, namely, [Cu2(μ-O)]2+ and [Cu3(μ-O)3]2+, have been proposed and debated. In particular, the [Cu2(μ-O)]2+ species was experimentally found to be formed on two different Al pair sites with different reactivities toward methane. However, computational attempts based on density functional theory (DFT) have not been able to confirm them. Moreover, the full cycle of the reaction, which includes methane activation, water-assisted methanol desorption, and a second methane reaction with the active species, has not been well understood yet. In this study, we employed DFT calculations based on the Perdew, Burke, and Ernzerhof functional to reasonably calculate all activation energies involved in such a complete reaction over periodic systems of [Cux(μ-O)y]2+-MOR and -MAZ (x, y = 2, 1 and 3, 3) in the high-spin and low-spin states. We found two Al pair sites in MOR zeolite that form two distinct [Cu2(μ-O)]2+ structures able to cleave the C-H bond of methane with activation energies excellently comparable with the experimental values. Our computational results further suggest that the addition of a water molecule helps the reaction to reduce the high methanol desorption energies. We also show that two of the three bridging O atoms in [Cu3(μ-O)3]2+-MOR and -MAZ significantly differ in reactivity toward methane.

    DOI： 10.1021/acscatal.7b03389

  • Contribution of Coulomb Interactions to a Two-Step Crystal Structure Phase Transformation Coupled with a Significant Change in Spin Crossover Behavior for a Series of Charged FeII Complexes from 2,6-Bis(2-methylthiazol-4-yl)pyridine Reviewed International journal

    Kazuyuki Takahashi, Mitsunobu Okai, Tomoyuki Mochida, Takahiro Sakurai, Hitoshi Ohta, Takashi Yamamoto, Yasuaki Einaga, Yoshihito Shiota, Kazunari Yoshizawa, Hisashi Konaka, Akito Sasaki

    Inorganic chemistry   57 ( 3 )   1277 - 1287   2018.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.7b02721

  • Formation and Isolation of a Four-Electron-Reduced Porphyrin Derivative by Reduction of a Stable 20π Isophlorin Reviewed International journal

    57 ( 7 )   1973 - 1977   2018.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    The two-electron reduction of a diprotonated dodecaphenylporphyrin derivative by Na2S2O4 gave a corresponding isophlorin (Iph) selectively. Formation of Iph was confirmed by spectroscopic measurements and the isolation of tetramethylated Iph. Further reduction of Iph proceeded to form an unprecedented four-electron-reduced porphyrin (IphH2), which was fully characterized by spectroscopic and X-ray crystallographic analysis. IphH2, with a unique conformation, could be oxidized to reproduce the starting porphyrin, resulting in a proton-coupled four-electron reversible redox system.

    DOI： 10.1002/anie.201711058

  • Trithiazolyl-1,3,5-triazines bearing decyloxybenzene moieties: Synthesis, photophysical and electrochemical properties, and self-assembly behavior Invited Reviewed International journal

    Shin Ichiro Kato, Satoshi Jin, Terutaka Kimura, Naoki Yoshikawa, Daiki Nara, Kenji Imamura, Yoshihito Shiota, Kazunari Yoshizawa, Ryo Katoono, Takeshi Yamanobe, Hiroki Uehara, Yosuke Nakamura

    Organic and Biomolecular Chemistry   16 ( 19 )   3584 - 3595   2018.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c8ob00471d

  • Catalytic Performance of a Dicopper-Oxo Complex for Methane Hydroxylation Reviewed International journal

    Yuta Hori, Yoshihito Shiota, Tomokazu Tsuji, Masahito Kodera, Kazunari Yoshizawa

    Inorganic chemistry   57 ( 1 )   8 - 11   2018.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.7b02563

  • Ground-State Copper(III) Stabilized by N-Confused/N-Linked Corroles: Synthesis, Characterization, and Redox Reactivity Invited Reviewed International journal

    Yogesh Kumar Maurya, Katsuya Noda, Kazuhisa Yamasumi, Shigeki Mori, Tomoki Uchiyama, Kazutaka Kamitani, Tomoyasu Hirai, Kakeru Ninomiya, Maiko Nishibori, Yuta Hori, Yoshihito Shiota, Kazunari Yoshizawa, Masatoshi Ishida, Hiroyuki Furuta

    Journal of the American Chemical Society   140 ( 22 )   6883 - 6892   2018.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.8b01876

  • NH Tautomerism of a Quadruply Fused Porphyrin: Rigid Fused Structure Delays the Proton Transfer Reviewed International journal

    Yuta Saegusa, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Journal of Physical Chemistry B   122 ( 1 )   316 - 327   2018.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.jpcb.7b10945

  • Efficient 1H NMR chiral discrimination of sulfoxides caused by the dynamic nature of (R,R)-3′,3″-biBINOL Reviewed International journal

    28 ( 11 )   1587 - 1590   2017.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    A chiral BINOL dimer, (R,R)-3′,3″-BiBINOL, which possesses both rigid (atropos) and dynamic (tropos) axial chiralities, was found to work as an effective NMR chiral solvating reagent for the determination of the enantiomeric purities of various chiral sulfoxides. The unique chiral discrimination mechanism was also revealed by using DFT calculations and X-ray crystallographic analysis.

    DOI： 10.1016/j.tetasy.2017.10.008

  • Theoretical Investigation of Methane Hydroxylation over Isoelectronic [FeO]2+- and [MnO]+-Exchanged Zeolites Activated by N2O Reviewed International journal

    M. Haris Mahyuddin, Yoshihito Shiota, Aleksandar Staykov, Kazunari Yoshizawa

    Inorganic chemistry   56 ( 17 )   10370 - 10380   2017.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.7b01284

  • Photochemical Intramolecular C−H Addition of Dimesityl(hetero)arylboranes through a [1,6]-Sigmatropic Rearrangement Reviewed International journal

    56 ( 40 )   12210 - 12214   2017.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    A new reaction mode for triarylboranes under photochemical conditions was discovered. Photoirradiation of dimesitylboryl-substituted (hetero)arenes produced spirocyclic boraindanes, where one of the C−H bonds in the ortho-methyl groups of the mesityl substituents was formally added in a syn fashion to a C−C double bond of the (hetero)aryl group. Quantum chemical calculations and laser flash photolysis measurements indicated that the reaction proceeds through a [1,6]-sigmatropic rearrangement. This behavior is reminiscent of the photochemical reaction mode of arylalkenylketones, thus demonstrating the isosteric relation between tricoordinate organoboron compounds and the corresponding pseudo-carbocationic species in terms of pericyclic reactions. Despite the disrupted π-conjugation, the resulting spirocyclic boraindanes exhibited a characteristic absorption band at relatively long wavelengths (λ=370—400 nm).

    DOI： 10.1002/anie.201706929

  • An Azulene-Fused Tetracene Diimide with a Small HOMO–LUMO Gap Reviewed International journal

    82 ( 7 )   1010 - 1014   2017.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    A newly prepared tetraazulene-fused tetracene diimide (TA-fused TDI) showed absorption in the near-IR region owing to the effective extension of the π-conjugated system as well as a large two-photon absorption cross-section (σ(2)=2140 GM) at 950 nm. Four reversible reduction processes and n-type semiconductivity were also confirmed as attractive electronic properties of this compound.

    DOI： 10.1002/cplu.201600356

  • σ-CAM mechanisms for the hydrogenation of alkenes by cis- and trans- disilametallacyclic carbonyl complexes (M = Fe, Ru, Os): Experimental and theoretical studies Invited Reviewed International journal

    90 ( 5 )   613 - 626   2017.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    The hydrogenation of alkenes catalyzed by disilametallacyclic carbonyl complexes of iron, ruthenium or osmium was studied experimentally and theoretically. The disilaruthenacycle 2 with two CO ligands in the trans-configuration was prepared, characterized, and its ability to catalyze hydrogenation was studied. Similar to the corresponding iron analogue 1 in which the CO ligands are in the cis-configuration, 2 contains a H2MSi4 core with SiHSi SISHA (secondary interaction of silicon and hydrogen atoms) and catalyzed the hydrogenation of several alkenes under mild conditions. DFT calculations of 1 and 2 with cis- and trans-CO configurations (cis-1, trans-1, cis-2 and trans-2) revealed that the mechanism of ethylene hydrogenation comprises three catalytic cycles, and a key step involves the H-H bond of H2 being activated by an M-Si bond through oxidative hydrogen migration. These mechanisms are a variety of α-CAM (complex-assisted metathesis) mechanisms. Further calculations suggest that these catalytic cycles can apply to the catalytic hydrogenation of ethylene by osmium analogues of 1 and 2 (cis-3 and trans-3). Some of the elementary reactions in the cycles are dependent on the metal, and the osmium complexes show different performance from the iron and ruthenium analogues due to the characteristic natures of the third-row transition metals.

    DOI： 10.1246/bcsj.20170004

  • Synergy of electrostatic and van der waals interactions in the adhesion of epoxy resin with carbon-fiber and glass surfaces Reviewed International journal

    Kazunari Yoshizawa, Takayuki Semoto, Seiji Hitaoka, Chisa Higuchi, Yoshihito Shiota, Hiromasa Tanaka

    Bulletin of the Chemical Society of Japan   90 ( 5 )   500 - 505   2017.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.20160426

  • Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(III) centre (vol 53, pg 4849, 2017) Reviewed

    Daiki Fujita, Hideki Sugimoto, Yoshihito Shiota, Yuma Morimoto, Kazunari Yoshizawa, Shinobu Itoh

    CHEMICAL COMMUNICATIONS   53 ( 41 )   5669 - 5669   2017.5

    　More details

    Language：English  

    DOI： 10.1039/c7cc90176c

  • Formation of supramolecular hetero-triads by controlling the hydrogen bonding of conjugate bases with a diprotonated porphyrin based on electrostatic interaction Reviewed

    Suzuki, Wataru, Kotani, Hiroaki, Ishizuka, Tomoya, Shiota, Yoshihito, Yoshizawa, Kazunari, Kojima, Takahiko

    Chemical Communications   53 ( 47 )   6359 - 6362   2017.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Formation of supramolecular hetero-triads by controlling the hydrogen bonding of conjugate bases with a diprotonated porphyrin based on electrostatic interaction
    The thermodynamic stability of diprotonated saddle-distorted dodecaphenylporphyrin (H4DPP(2+)(X(-))2) was controlled by the hydrogen-bonding strength of conjugate bases (X(-)) of strong acids (HX) or acids (R(+)-COOH) having positively charged moieties. The thermodynamic control of H4DPP(2+)(X(-))2 made it possible to achieve selective formation of supramolecular hetero-triads, H4DPP(2+)(X(-))(Cl(-)).

    DOI： 10.1039/C7CC03635C

  • Thermodynamics and Photodynamics of a Monoprotonated Porphyrin Directly Stabilized by Hydrogen Bonding with Polar Protic Solvents Reviewed International journal

    Wataru Suzuki, Hiroaki Kotani, Tomoya Ishizuka, Kei Ohkubo, Yoshihito Shiota, Kazunari Yoshizawa, Shunichi Fukuzumi, Takahiko Kojima

    Chemistry - A European Journal   23 ( 19 )   4669 - 4679   2017.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201606012

  • Specific Enhancement of Catalytic Activity by a Dicopper Core: Selective Hydroxylation of Benzene to Phenol with Hydrogen Peroxide Reviewed International journal

    Tomokazu Tsuji, Antonius Andre Zaoputra, Yutaka Hitomi, Kaoru Mieda, Takashi Ogura, Yoshihito Shiota, Kazunari Yoshizawa, Hiroyasu Sato, Masahito Kodera

    Angewandte Chemie - International Edition   56 ( 27 )   7779 - 7782   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/anie.201702291

  • Acid-Base Properties of a Freebase Form of a Quadruply Ring-Fused Porphyrin - Stepwise Protonation Induced by Rigid Ring-Fused Structure Reviewed International journal

    Yuta Saegusa, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Journal of Organic Chemistry   82 ( 1 )   322 - 330   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.joc.6b02419

  • Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex Reviewed International journal

    Zi Shuo Yao, Shu Qi Wu, Yasutaka Kitagawa, Sheng Qun Su, You Gui Huang, Guo Ling Li, Zhong Hai Ni, Hiroyuki Nojiri, Yoshihito Shiota, Kazunari Yoshizawa, Soonchul Kang, Shinji Kanegawa, Osamu Sato

    Angewandte Chemie - International Edition   56 ( 3 )   717 - 721   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/anie.201606165

  • Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(III) centre Reviewed International journal

    Daiki Fujita, Hideki Sugimoto, Yoshihito Shiota, Yuma Morimoto, Kazunari Yoshizawa, Shinobu Itoh

    Chemical Communications   53 ( 35 )   4849 - 4852   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c7cc01840a

  • Formation of supramolecular hetero-triads by controlling the hydrogen bonding of conjugate bases with a diprotonated porphyrin based on electrostatic interaction Reviewed International journal

    Wataru Suzuki, Hiroaki Kotani, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Chemical Communications   53 ( 47 )   6359 - 6362   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 0.1039/c7cc03635c

  • Isolation and phototransformation of enantiomerically pure iridium(III) bis[(4,6-difluorophenyl)pyridinato-N,C2]picolinate Invited Reviewed International journal

    Yue Wang, Takunori Harada, Yoshihito Shiota, Kazunari Yoshizawa, Heng Wang, Sheng Wang, Xichong Ye, Masamichi Ogasawara, Tamaki Nakano

    RSC Advances   7 ( 47 )   29550 - 29553   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c7ra04141a

  • Photocatalytic alkene reduction by a B12-TiO2 hybrid catalyst coupled with C-F bond cleavage for: Gem -difluoroolefin synthesis Reviewed International journal

    Hui Tian, Hisashi Shimakoshi, Kenji Imamura, Yoshihito Shiota, Kazunari Yoshizawa, Yoshio Hisaeda

    Chemical Communications   53 ( 68 )   9478 - 9481   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c7cc04377e

  • Roles of Zeolite Confinement and Cu-O-Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites Reviewed International journal

    7 ( 6 )   3741 - 3751   2017.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Recent interest in Cu-exchanged zeolite catalysts for methane hydroxylation has been broadened to small-pore Cu-zeolites such as Cu-SSZ-13 (Cu-CHA), Cu-SSZ-16 (Cu-AFX), and Cu-SSZ-39 (Cu-AEI), which were reported to produce more methanol per copper atom than the medium-pore Cu-ZSM-5 (Cu-MFI) and large-pore Cu-mordenite (Cu-MOR) zeolites do. To elucidate the nature of such fascinating catalytic activities, theoretical investigations based on density functional theory (DFT) were performed on the direct conversion of methane to methanol by [Cu2(μ-O)]2+-exchanged AEI, CHA, AFX, and MFI zeolites in periodic systems. DFT computational results show that the important activation energies for C-H bond dissociation by [Cu2(μ-O)]2+-AEI, -CHA, and -AFX zeolites are lower than those for [Cu2(μ-O)]2+-MFI zeolite. Moreover, the rate-determining methanol desorption and N2O decomposition by [2Cu]2+-AEI zeolite are also found to require low barriers, which renders [Cu2(μ-O)]2+-AEI zeolite highly active for the direct conversion of methane to methanol. Molecular orbital analyses show that AEI, CHA, AFX, and MFI zeolites exert similar confinement effects that stabilize the transition state for C-H bond cleavage. In addition, a decrease in the Cu-O-Cu angle, due to a change in the zeolite ring structure, lowers the acceptor orbital energy of [Cu2(μ-O)]2+-zeolite, which further stabilizes the transition state. We conclude that these two factors play important roles in the activation of methane.

    DOI： 10.1021/acscatal.7b00588

  • Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, Cu) Reviewed International journal

    M. Haris Mahyuddin, Aleksandar Staykov, Yoshihito Shiota, Kazunari Yoshizawa

    ACS Catalysis   6 ( 12 )   8321 - 8331   2016.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acscatal.6b01721

  • A Ruthenium(III)–Oxyl Complex Bearing Strong Radical Character Reviewed International journal

    55 ( 45 )   14041 - 14045   2016.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Proton-coupled electron-transfer oxidation of a RuII−OH2complex, having an N-heterocyclic carbene ligand, gives a RuIII−O.species, which has an electronically equivalent structure of the RuIV=O species, in an acidic aqueous solution. The RuIII−O.complex was characterized by spectroscopic methods and DFT calculations. The oxidation state of the Ru center was shown to be close to +3; the Ru−O bond showed a lower-energy Raman scattering at 732 cm−1and the Ru−O bond length was estimated to be 1.77(1) Å. The RuIII−O.complex exhibits high reactivity in substrate oxidation under catalytic conditions; particularly, benzaldehyde and the derivatives are oxidized to the corresponding benzoic acid through C−H abstraction from the formyl group by the RuIII−O.complex bearing a strong radical character as the active species.

    DOI： 10.1002/chem.201504883

  • Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by Chirality-Assisted Preparative Method Reviewed International journal

    Shinji Kanegawa, Yoshihito Shiota, Soonchul Kang, Kazuyuki Takahashi, Hajime Okajima, Akira Sakamoto, Tatsuya Iwata, Hideki Kandori, Kazunari Yoshizawa, Osamu Sato

    JournalJournal of the American Chemical Society   138 ( 43 )   14170 - 14173   2016.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.6b05089

  • Theoretical Study of the Catalytic Hydrogenation of Alkenes by a Disilaferracyclic Complex: Can the Fe-Si σ-Bond-Assisted Activation of H-H Bonds Allow Development of a Catalysis of Iron? Reviewed

    81 ( 22 )   10900 - 10911   2016.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.joc.6b01961

  • Thermally Induced Intra-Carboxyl Proton Shuttle in a Molecular Rack-and-Pinion Cascade Achieving Macroscopic Crystal Deformation Reviewed

    You-Gui Huang, Yoshihito Shiota, Sheng-Qun Su, Shu-Qi Wu, Zi-Shuo Yao, Guo-Ling Li, Shinji Kanegawa, Soonchul Kang, Takashi Kamachi, Kazunari Yoshizawa, Katsuhiko Ariga, Osamu Sato

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION   55 ( 47 )   14628 - 14632   2016.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/anie.201607886

  • Mechanistic Insights into C-H Oxidations by Ruthenium(III)-Pterin Complexes: Impact of Basicity of the Pterin Ligand and Electron Acceptability of the Metal Center on the Transition States Reviewed International journal

    Hiroumi Mitome, Tomoya Ishizuka, Hiroaki Kotani, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Journal of the American Chemical Society   138 ( 30 )   9508 - 9520   2016.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.6b03785

  • Computational Study of Cyclobutane-1,3-diylidene Dicarbenes: Ground-State Spin Multiplicity and New Strategy toward the Synthesis of Bicyclo[1.1.0]but-1(3)-enes Reviewed International journal

    Yoshiki Fujita, Manabu Abe, Yoshihito Shiota, Tatsuya Suzuki, Kazunari Yoshizawa

    Bulletin of the Chemical Society of Japan   89 ( 7 )   770 - 778   2016.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.20160051

  • Superior thermoelasticity and shape-memory nanopores in a porous supramolecular organic framework Reviewed

    You-Gui Huang, Yoshihito Shiota, Ming-Yan Wu, Sheng-Qun Su, Zi-Shuo Yao, Soonchul Kang, Shinji Kanegawa, Guo-Ling Li, Shu-Qi Wu, Takashi Kamachi, Kazunari Yoshizawa, Katsuhiko Ariga, Mao-Chun Hong, Osamu Sato

    NATURE COMMUNICATIONS   7   2016.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/ncomms11564

  • The role of coulomb interactions for spin crossover behaviors and crystal structural transformation in novel anionic fe(III) complexes from a π-extended ono ligand Reviewed

    6 ( 5 )   2016.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.3390/cryst6050049

  • Formation and High Reactivity of the anti-Dioxo Form of High-Spin μ-Oxodioxodiiron(IV) as the Active Species That Cleaves Strong C-H Bonds Reviewed International journal

    22 ( 17 )   5924 - 5936   2016.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Recently, it was shown that μ-oxo-μ-peroxodiiron(III) is converted to high-spin μ-oxodioxodiiron(IV) through O-O bond scission. Herein, the formation and high reactivity of the anti-dioxo form of high-spin μ-oxodioxodiiron(IV) as the active oxidant are demonstrated on the basis of resonance Raman and electronic-absorption spectral changes, detailed kinetic studies, DFT calculations, activation parameters, kinetic isotope effects (KIE), and catalytic oxidation of alkanes. Decay of μ-oxodioxodiiron(IV) was greatly accelerated on addition of substrate. The reactivity order of substrates is toluene<ethylbenzene≈cumene<trans-β-methylstyrene. The rate constants increased proportionally to the substrate concentration at low substrate concentration. At high substrate concentration, however, the rate constants converge to the same value regardless of the kind of substrate. This is explained by a two-step mechanism in which anti-μ-oxodioxodiiron(IV) is formed by syn-to-anti transformation of the syn-dioxo form and reacts with substrates as the oxidant. The anti-dioxo form is 620 times more reactive in the C-H bond cleavage of ethylbenzene than the most reactive diiron system reported so far. The KIE for the reaction with toluene/[D8]toluene is 95 at -30 °C, which the largest in diiron systems reported so far. The present diiron complex efficiently catalyzes the oxidation of various alkanes with H2O2. Strong anti oxidant: A high-spin μ-oxodioxodiiron(IV) species undergoes transformation from the syn-dioxo to the anti-dioxo form, which cleaves strong C-H bonds of alkanes. The high-spin anti-dioxodiiron(IV) species with a sterically less hindered structure (see figure) is a highly reactive and selective oxidant. These results provide insight into the high reactivity of the active species Q of soluble methane monooxygenases and the development of efficient alkane oxidation catalysts.

    DOI： 10.1002/chem.201600048

  • Push–pull fluorenones and benzazulenequinones: regioselective [4+2] and [2+2] cycloadditions of benzopentalenequinone derivative and alkynes bearing an aniline moiety Reviewed International journal

    4 ( 57 )   4604 - 4607   2016.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    The reaction of benzopentalenequinone with alkynes bearing an aniline moiety provides access to two classes of push–pull chromophores with interesting optoelectronic properties. The regioselective [4+2] cycloaddition/[4+1] retrocycloaddition sequence gives fluorenone derivatives, and the formal regioselective [2+2] cycloaddition/ring-opening reaction in polar solvents generates hitherto unknown benzazulenequinone derivatives.

    DOI： 10.1016/j.tetlet.2016.09.002

  • Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations Reviewed

    Shuhei Itoyama, Kazuki Doitomi, Takashi Kamachi, Yoshihito Shiota, Kazunari Yoshizawa

    INORGANIC CHEMISTRY   55 ( 6 )   2771 - 2775   2016.3

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.5b02603

  • Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethylamine Complex Reviewed International journal

    Tomoya Ishizuka, Atsuko Watanabe, Hiroaki Kotani, Dachao Hong, Kenta Satonaka, Tohru Wada, Yoshihito Shiota, Kazunari Yoshizawa, Kazuaki Ohara, Kentaro Yamaguchi, Satoshi Kato, Shunichi Fukuzumi, Takahiko Kojima

    Inorganic chemistry   55 ( 3 )   1154 - 1164   2016.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.5b02336

  • Synthesis and structure of a water-soluble μ-η1:η1-N<inf>2</inf> dinuclear RuII complex with a polyamine ligand Reviewed

    45 ( 2 )   149 - 151   2016.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/cl.151004

  • A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-Field N2O4 Coordination Octahedron Reviewed International journal

    Kazuyuki Takahashi, Kiko Kawamukai, Mitsunobu Okai, Tomoyuki Mochida, Takahiro Sakurai, Hitoshi Ohta, Takashi Yamamoto, Yasuaki Einaga, Yoshihito Shiota, Kazunari Yoshizawa

    JournalChemistry - A European Journal   22 ( 4 )   1253 - 1257   2016.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201504883

  • Persistent four-coordinate iron-centered radical stabilized by π-donation Reviewed International journal

    7 ( 1 )   191 - 198   2016.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Dinuclear iron carbonyl complex 2, which contains an elongated unsupported Fe-Fe bond, was synthesized by the reaction between Fe 2 (CO) 9 and phosphinyl radical 1. Thermal Fe-Fe bond homolysis led to the generation of a four-coordinate carbonyl-based iron-centered radical, 3, which is stabilized by π-donation. Complex 3 exhibited high reactivity toward organic radicals to form diamagnetic five-coordinate Fe(ii) complexes.

    DOI： 10.1039/c5sc02601f

  • Heterometallic FeIII/K Coordination Polymer with a Wide Thermal Hysteretic Spin Transition at Room Temperature Reviewed International journal

    Soonchul Kang, Yoshihito Shiota, Akira Kariyazaki, Shinji Kanegawa, Kazunari Yoshizawa, Osamu Sato

    Chemistry - A European Journal   22 ( 2 )   532 - 538   2016.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201503392

  • Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex Reviewed

    Sheng-Qun Su, Takashi Kamachi, Zi-Shuo Yao, You-Gui Huang, Yoshihito Shiota, Kazunari Yoshizawa, Nobuaki Azuma, Yuji Miyazaki, Motohiro Nakano, Goro Maruta, Sadamu Takeda, Soonchul Kang, Shinji Kanegawa, Osamu Sato

    NATURE COMMUNICATIONS   6   2015.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/ncomms9810

  • Redox-Noninnocent Behavior of Tris(2-pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation Reviewed

    Hiroaki Kotani, Takumi Sugiyama, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   137 ( 35 )   11222 - 11225   2015.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jacs.5b06237

  • Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex Reviewed

    Tatsuya Suzuki, Hiromasa Tanaka, Yoshihito Shiota, P. K. Sajith, Yasuhiro Arikawa, Kazunari Yoshizawa

    INORGANIC CHEMISTRY   54 ( 15 )   7181 - 7191   2015.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.5b00394

  • cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: Os-V(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand Reviewed

    Hideki Sugimoto, Akine Mikami, Kenichiro Kai, P. K. Sajith, Yoshihito Shiota, Kazunari Yoshizawa, Kaori Asano, Takeyuki Suzuki, Shinobu Itoh

    INORGANIC CHEMISTRY   54 ( 14 )   7073 - 7082   2015.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.inorgchem.5601083

  • Gas-phase acidity of 1,1-bis(trifluoromethanesulfonyl)propane derivatives and related compounds: experimental and theoretical studies Reviewed

    Min Zhang, Takaaki Sonoda, Yoshihito Shiota, Masaaki Mishima, Hikaru Yanai, Masaya Fujita, Takeo Taguchi

    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY   28 ( 3 )   181 - 186   2015.3

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/poc.3304

  • Controlling the redox properties of a pyrroloquinolinequinone (PQQ) derivative in a ruthenium(ii) coordination sphere Reviewed International journal

    Hiroumi Mitome, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Dalton Transactions   44 ( 7 )   3151 - 3158   2015.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Formation and characterization of a reactive chromium(V)-oxo complex: Mechanistic insight into hydrogen-atom transfer reactions Reviewed International journal

    Hiroaki Kotani, Suzue Kaida, Tomoya Ishizuka, Miyuki Sakaguchi, Takashi Ogura, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Chemical Science   6 ( 2 )   945 - 955   2015.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c4sc02285h

  • A ferromagnetically coupled Fe-42 cyanide-bridged nanocage Reviewed

    Soonchul Kang, Hui Zheng, Tao Liu, Kohei Hamachi, Shinji Kanegawa, Kunihisa Sugimoto, Yoshihito Shiota, Shinya Hayami, Masaki Mito, Tetsuya Nakamura, Motohiro Nakano, Michael L. Baker, Hiroyuki Nojiri, Kazunari Yoshizawa, Chunying Duan, Osamu Sato

    Nature Communications   6   2015.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/ncomms6955

  • Mechanistic study of methanol oxidation by Ru-IV-oxo complexes Reviewed

    Yoshihito Shiota, Shoya Takahashi, Shingo Ohzu, Tomoya Ishizuka, Takahiko Kojima, Kazunari Yoshizawa

    JOURNAL OF PORPHYRINS AND PHTHALOCYANINES   19 ( 1-3 )   417 - 426   2015.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1142/S1088424615500285

  • Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex Reviewed

    Zi-Shuo Yao, Masaki Mito, Takashi Kamachi, Yoshihito Shiota, Kazunari Yoshizawa, Nobuaki Azuma, Yuji Miyazaki, Kazuyuki Takahashi, Kuirun Zhang, Takumi Nakanishi, Soonchul Kang, Shinji Kanegawa, Osamu Sato

    NATURE CHEMISTRY   6 ( 12 )   1079 - 1083   2014.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/NCHEM.2092

  • Tetranuclear Ruthenium(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States Reviewed

    Shingo Ohzu, Tomoya Ishizuka, Hiroaki Kotani, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    INORGANIC CHEMISTRY   53 ( 24 )   12677 - 12679   2014.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic502422u

  • Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex Reviewed

    Zi-Shuo Yao, Masaki Mito, Takashi Kamachi, Yoshihito Shiota, Kazunari Yoshizawa, Nobuaki Azuma, Yuji Miyazaki, Kazuyuki Takahashi, Kuirun Zhang, Takumi Nakanishi, Soonchul Kang, Shinji Kanegawa, Osamu Sato

    NATURE CHEMISTRY   6 ( 12 )   1079 - 1083   2014.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/NCHEM.2092

  • Binding of Scandium Ions to Metalloporphyrin-Flavin Complexes for Long-Lived Charge Separation Reviewed

    Takahiko Kojima, Ryosuke Kobayashi, Tomoya Ishizuka, Shinya Yamakawa, Hiroaki Kotani, Tatsuaki Nakanishi, Kei Ohkubo, Yoshihito Shiota, Kazunari Yoshizawa, Shunichi Fukuzumi

    CHEMISTRY-A EUROPEAN JOURNAL   20 ( 47 )   15518 - 15532   2014.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201403960

  • Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study Reviewed

    P. K. Sajith, Yoshihito Shiota, Kazunari Yoshizawa

    ACS CATALYSIS   4 ( 6 )   2075 - 2085   2014.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/cs500223z

  • Hydrogen atom abstraction reactions independent of C-H bond dissociation energies of organic substrates in water: Significance of oxidant-substrate adduct formation Reviewed International journal

    Tomoya Ishizuka, Shingo Ohzu, Hiroaki Kotani, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    Chemical Science   5 ( 4 )   1429 - 1436   2014.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c3sc53002g

  • Role of tyrosine residue in methane activation by pMMO Reviewed

    K. Yoshizawa, Y. Shiota, G. Juhasz

    JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY   19   S216 - S216   2014.3

    　More details

    Language：English  

  • Roles of carboxylate donors in O-O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a new carboxylate-containing dinucleating ligand Reviewed International journal

    Masahito Kodera, Tomokazu Tsuji, Tomohiro Yasunaga, Yuka Kawahara, Tomoya Hirano, Yutaka Hitomi, Takashi Nomura, Takashi Ogura, Yoshio Kobayashi, P. K. Sajith, Yoshihito Shiota, Kazunari Yoshizawa

    Chemical Science   5 ( 6 )   2282 - 2292   2014.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c3sc51541a

  • A light-induced spin crossover actuated single-chain magnet Reviewed

    Tao Liu, Hui Zheng, Soonchul Kang, Yoshihito Shiota, Shinya Hayami, Masaki Mito, Osamu Sato, Kazunari Yoshizawa, Shinji Kanegawa, Chunying Duan

    NATURE COMMUNICATIONS   4   2013.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1038/ncomms3826

  • Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds Reviewed

    Shuping Huang, Qisheng Zhang, Yoshihito Shiota, Tetsuya Nakagawa, Kazuhiro Kuwabara, Kazunari Yoshizawa, Chihaya Adachi

    Journal of Chemical Theory and Computation   9 ( 9 )   3872 - 3877   2013.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ct400415r

  • Multi-Step Spin Crossover Accompanied by Symmetry Breaking in an Fe-III Complex: Crystallographic Evidence and DFT Studies Reviewed

    Zhao-Yang Li, Jing-Wei Dai, Yoshihito Shiota, Kazunari Yoshizawa, Shinji Kanegawa, Osamu Sato

    CHEMISTRY-A EUROPEAN JOURNAL   19 ( 39 )   12948 - 12952   2013.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201302272

  • Complete Photochromic Structural Changes in Ruthenium(II)Diimine Complexes, Based on Control of the Excited States by Metalation Reviewed

    Takuya Sawaki, Tomoya Ishizuka, Masaki Kawano, Yoshihito Shiota, Kazunari Yoshizawa, Takahiko Kojima

    CHEMISTRY-A EUROPEAN JOURNAL   19 ( 27 )   8978 - 8990   2013.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201300437

  • Role of Tyrosine Residue in Methane Activation at the Dicopper Site of Particulate Methane Monooxygenase: A Density Functional Theory Study Reviewed

    Yoshihito Shiota, Gergely Juhasz, Kazunari Yoshizawa

    INORGANIC CHEMISTRY   52 ( 14 )   7907 - 7917   2013.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic400417d

  • Heteronuclear (RuAgI)-Ag-II Complexes Having a Pyrroloquinolinequinone Derivative as a Bridging Ligand Reviewed

    Hiroumi Mitome, Tomoya Ishizuka, Yoshihiko Shiota, Kazunari Yoshizawa, Takahiko Kojima

    INORGANIC CHEMISTRY   52 ( 5 )   2274 - 2276   2013.3

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic302617b

  • Thiophene-Fused Bisdehydro[12]annulene That Undergoes Transannular Alkyne Cycloaddition by Either Light or Heat Reviewed

    Aiko Fukazawa, Hiroya Oshima, Yoshihito Shiota, Shouya Takahashi, Kazunari Yoshizawa, Shigehiro Yamaguchi

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   135 ( 5 )   1731 - 1734   2013.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja3126849

  • Multiply-fused porphyrins—effects of extended π-conjugation on the optical and electrochemical properties Reviewed International journal

    49 ( 53 )   5939 - 5941   2013.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    A novel quadruply-fused porphyrin has been synthesized with a facilely prepared precursor in a high yield. A detailed comparison of the physical properties of a series of fused porphyrins revealed remarkable effects of the ring fusion on lowering LUMO levels rather than HOMO levels.

    DOI： 10.1039/c3cc42831a

  • DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): Effects of oxidation state, spin state, and coordination number Reviewed International journal

    Shu Ping Huang, Yoshihito Shiota, Kazunari Yoshizawa

    Dalton Transactions   42 ( 4 )   1011 - 1023   2013.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/c2dt31304a

  • Substituent Effects in Thermal Reactions of a Silene with Silyl-Substituted Alkynes: A Theoretical Study Reviewed

    Hiromasa Tanaka, Yoshihito Shiota, Kazunori Hori, Akinobu Naka, Mitsuo Ishikawa, Kazunari Yoshizawa

    ORGANOMETALLICS   31 ( 13 )   4737 - 4747   2012.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om300310g

  • Reversible electron transfer in a linear {Fe 2Co} trinuclear complex induced by thermal treatment and photoirraditaion Reviewed International journal

    Tao Liu, Da Peng Dong, Shinji Kanegawa, Soonchul Kang, Osamu Sato, Yoshihito Shiota, Kazunari Yoshizawa, Shinya Hayami, Shuo Wu, Cheng He, Chun Ying Duan

    Angewandte Chemie - International Edition   51 ( 18 )   4367 - 4370   2012.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/anie.201201305

  • Proton-Coupled Electron Shuttling in a Covalently Linked Ruthenium-Copper Heterodinuclear Complex Reviewed

    Tomoya Ishizuka, Kengo Tobita, Yuichi Yano, Yoshihito Shiota, Kazunari Yoshizawa, Shunichi Fukuzumi, Takahiko Kojima

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   133 ( 46 )   18570 - 18573   2011.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja208141b

  • Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)-Pterin Complex (vol 17, pg 9848, 2011) Reviewed

    T. Ishizuka, T. Sawaki, S. Miyazaki, M. Kawano, Y. Shiota, K. Yoshizawa, S. Fukuzumi, T. Kojima

    CHEMISTRY-A EUROPEAN JOURNAL   17 ( 36 )   9857 - 9857   2011.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201102220

  • DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase Reviewed

    Shu-Ping Huang, Yoshihito Shiota, Kazunari Yoshizawa

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   242   2011.8

    　More details

    Language：English   Publishing type：Research paper (other academic)  

  • Corrigendum: Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)-Pterin Complex Reviewed

    Tomoya Ishizuka, Takuya Sawaki, Soushi Miyazaki, Masaki Kawano, Yoshihito Shiota, Kazunari Yoshizawa, Shunichi Fukuzumi, Takahiko Kojima

    Chemistry - A European Journal   17 ( 36 )   9858   2011.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    Corrigendum: Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)-Pterin Complex

    DOI： 10.1002/chem.201102220

  • Theoretical Study of Oxidation of Cyclohexane Diol to Adipic Anhydride by [Ru-IV(O)(tpa)(H2O)](2+) Complex (tpa = Tris(2-pyridylmethyl)amine) Reviewed

    Yoshihito Shiota, Jorge M. Herrera, Gergely Juhasz, Takafumi Abe, Shingo Ohzu, Tomoya Ishizuka, Takahiko Kojima, Kazunari Yoshizawa

    INORGANIC CHEMISTRY   50 ( 13 )   6200 - 6209   2011.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic200481n

  • Theoretical Study on the Formation of Silacyclopropene from Acylsilane and Acetylene via Silene-to-Silylene Rearrangement Reviewed

    Hiromasa Tanaka, Yoshiyuki Kondo, Yoshihito Shiota, Akinobu Naka, Mitsuo Ishikawa, Kazunari Yoshizawa

    ORGANOMETALLICS   30 ( 11 )   3160 - 3167   2011.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om2002393

  • Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)-Pterin Complex Reviewed

    Tomoya Ishizuka, Takuya Sawaki, Soushi Miyazaki, Masaki Kawano, Yoshihito Shiota, Kazunari Yoshizawa, Shunichi Fukuzumi, Takahiko Kojima

    CHEMISTRY-A EUROPEAN JOURNAL   17 ( 24 )   6652 - 6662   2011.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.201003522

  • Theoretical Study of the Mechanism of Valence Tautomerism in Cobalt Complexes Reviewed

    Daisuke Sato, Yoshihito Shiota, Gergely Juhasz, Kazunari Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY A   114 ( 49 )   12928 - 12935   2010.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jp107391x

  • A low-spin ruthenium(IV)-oxo complex: Does the spin state have an impact on the reactivity? Reviewed International journal

    Takahiko Kojima, Yuichirou Hirai, Tomoya Ishizuka, Yoshihito Shiota, Kazunari Yoshizawa, Kenichiro Ikemura, Takashi Ogura, Shunichi Fukuzumi

    Angewandte Chemie - International Edition   49 ( 45 )   8449 - 8453   2010.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/anie.201002733

  • Theoretical Study of Thermal Spin Transition between the Singlet State and the Quintet State in the [Fe(2-picolylamine)(3)](2+) Spin Crossover System Reviewed

    Yoshihito Shiota, Daisuke Sato, Gergely Juhasz, Kazunari Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY A   114 ( 18 )   5862 - 5869   2010.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jp9122002

  • Synthesis and Characterization of Ruthenium(II)-Pyridylamine Complexes with Catechol Pendants as Metal Binding Sites Reviewed

    Takahiko Kojima, Norihisa Hirasa, Daisuke Noguchi, Tomoya Ishizuka, Soushi Miyazaki, Yoshihito Shiota, Kazunari Yoshizawa, Shunichi Fukuzumi

    INORGANIC CHEMISTRY   49 ( 8 )   3737 - 3745   2010.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic902070q

  • Metal-Ligand Cooperation in H-2 Production and H2O Decomposition on a Ru(II) PNN Complex: The Role of Ligand Dearomatization-Aromatization Reviewed

    Jun Li, Yoshihito Shiota, Kazunari Yoshizawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   131 ( 38 )   13584 - +   2009.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja905073s

  • DFT study on N2 activation by a hydride-bridged diniobium complex. N≡N Bond cleavage accompanied by H2 evolution Reviewed

    48 ( 8 )   3875 - 3881   2009.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic802377p

  • Nickel(II), Palladium(II), and Platinum(II) η3-Allyl Complexes Bearing a Bidentate Titanium(IV) Phosphinoamide Ligand: A Ti←M2 Dative Bond Enhances the Electrophilieity of the π-Allyl Reviewed

    28 ( 7 )   1988 - 1991   2009.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om8011085

  • Comparison of the reactivity of bis(μ-oxo)CuIICu III and CuIIICuIII species to methane Reviewed

    48 ( 3 )   838 - 845   2009.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic8003933

  • Quantum Chemical Approach to the Mechanism for the Biological Conversion of Tyrosine to Dopaquinone Reviewed

    Toshinori Inoue, Yoshihito Shiota, Kazunari Yoshizawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   130 ( 50 )   16890 - 16897   2008.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja802618s

  • Ruthenium-catalyzed selective and efficient oxygenation of hydrocarbons with water as an oxygen source Invited Reviewed International journal

    Yuichirou Hirai, Takahiko Kojima, Yasuhisa Mizutani, Yoshihito Shiota, Kazunari Yoshizawa, Shunichi Fukuzumi

    Angewandte Chemie - International Edition   47 ( 31 )   5772 - 5776   2008.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/anie.200801170

  • Theoretical analysis of the reaction mechanism of biotin carboxylase Reviewed

    Yuko Ito, Hiroki Kondo, Yoshihito Shiota, Kazunari Yoshizawa

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION   4 ( 2 )   366 - 374   2008.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ct700260f

  • Synthesis and characterization of novel ferrocene-containing pyridylamine ligands and their ruthenium(II) complexes: Electronic communication through hydrogen-bonded amide linkage Reviewed

    Takahiko Kojima, Daisuke Noguchi, Tomoko Nakayama, Yuji Inagaki, Yoshihito Shiota, Kazunari Yoshizawa, Kei Ohkubo, Shunichi Fulkuzumi

    INORGANIC CHEMISTRY   47 ( 3 )   886 - 895   2008.2

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic7016038

  • DFT analysis of cubane-type FeIr3S4 clusters. Dinitrogen binding and activation at the tetrahedral Fe site Reviewed

    Pawel M. Kozlowski, Yoshihito Shiota, Satomi Gomita, Hidetake Seino, Yasushi Mizobe, Kazunari Yoshizawa

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   80 ( 12 )   2323 - 2328   2007.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.80.2323

  • Conversion of methane to methanol at the mononuclear and dinuclear copper sites of particulate methane monooxygenase (pMMO): A DFT and QM/MM study Reviewed

    Kazunari Yoshizawa, Yoshihito Shiota

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   128 ( 30 )   9873 - 9881   2006.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja061604r

  • QM/MM study on the catalytic mechanism of benzene hydroxylation over Fe-ZSM-5 Reviewed

    Y Shiota, K Suzuki, K Yoshizawa

    ORGANOMETALLICS   25 ( 13 )   3118 - 3123   2006.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om0509591

  • Catalytic mechanism of dopamine β-monooxygenase mediated by Cu(III)-oxo Reviewed

    45 ( 7 )   3034 - 3041   2006.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic0521168

  • DFT calculations of cubane-type Mo2Ru2S4 clusters. Stability of a possible dinitrogen cluster and an isolable acetonitrile cluster Reviewed

    K Yoshizawa, N Kihara, Y Shiota, H Seino, Y Mizobe

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   79 ( 1 )   53 - 58   2006.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.79.53

  • Synthesis and characterization of ruthenium(II)-nitrile complexes with bisamide-tpa ligands (tpa = tris(2-pyridylmethyl)amine) Reviewed

    T Kojima, KI Hayashi, Y Shiota, Y Tachi, Y Naruta, T Suzuki, K Uezu, K Yoshizawa

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   78 ( 12 )   2152 - 2158   2005.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.78.2152

  • Mechanism for the direct oxidation of benzene to phenol by FeO+ Reviewed

    Y Shiota, K Suzuki, K Yoshizawa

    ORGANOMETALLICS   24 ( 14 )   3532 - 3538   2005.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om050136b

  • Computational exploration of the catalytic mechanism of dopamine β-monooxygenase: Modeling of its mononuclear copper active sites Reviewed

    44 ( 12 )   4226 - 4236   2005.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ic048477p

  • QM/MM study of the mononuclear non-heme iron active site of phenylalanine hydroxylase Reviewed

    Y Shiota, K Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY B   108 ( 44 )   17226 - 17237   2004.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jp048001r

  • Theoretical study of thermal isomerization of silacyclobutene to cyclopropene Reviewed

    Y Shiota, M Yasunaga, A Naka, M Ishikawa, K Yoshizawa

    ORGANOMETALLICS   23 ( 20 )   4744 - 4749   2004.9

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om0497947

  • Silicon-carbon unsaturated compounds. 69. Reactions of silenes produced thermally from pivaloyl- and adamantoyltris(trimethylsilyl)silane with silyl-substituted butadiynes and enynes Reviewed

    A Naka, H Ohnishi, Miyahara, I, K Hirotsu, Y Shiota, K Yoshizawa, M Ishikawa

    ORGANOMETALLICS   23 ( 18 )   4277 - 4287   2004.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om034213j

  • Mechanistic proposals for direct benzene hydroxylation over Fe-ZSM-5 zeolite Reviewed

    K Yoshizawa, Y Shiota, T Kamachi

    JOURNAL OF PHYSICAL CHEMISTRY B   107 ( 41 )   11404 - 11410   2003.10

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jp030240b

  • A theoretical study of the mononuclear non-hem iron complex of phenylalanine hydroxylase (PAH) Reviewed

    Y Shiota, K Yoshizawa

    JOURNAL OF INORGANIC BIOCHEMISTRY   96 ( 1 )   228 - 228   2003.7

    　More details

    Language：English  

  • A theoretical study of reactivity and regioselectivity in the hydroxylation of adamantane by ferrate(VI) Reviewed

    Y Shiota, N Kihara, T Kamachi, K Yoshizawa

    JOURNAL OF ORGANIC CHEMISTRY   68 ( 10 )   3958 - 3965   2003.5

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jo0207168

  • Does the hydroperoxo species of cytochrome P450 participate in olefin epoxidation with the main oxidant, compound I? Criticism from density functional theory calculations Reviewed

    T Kamachi, Y Shiota, T Ohta, K Yoshizawa

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   76 ( 4 )   721 - 732   2003.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.76.721

  • A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO+ Reviewed

    Y Shiota, K Yoshizawa

    JOURNAL OF CHEMICAL PHYSICS   118 ( 13 )   5872 - 5879   2003.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.1557192

  • Possible photoinduced spin transitions in bis(phenylmethylenyl)[2.2]paracyclophanes. A spin-orbit coupling study Reviewed

    M Kondo, Y Shiota, K Yoshizawa

    JOURNAL OF PHYSICAL CHEMISTRY A   106 ( 34 )   7915 - 7920   2002.8

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jp020984+

  • Role of molecular distortions in the spin-orbit coupling between the singlet and triplet states of the 4π electron systems C<inf>4</inf>H<inf>4</inf>, C<inf>5</inf>H<inf>5</inf>+, and C<inf>3</inf>H<inf>3</inf>- Reviewed

    115 ( 20 )   9243 - 9254   2001.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.1412250

  • A theoretical study of the dynamic behavior of alkane hydroxylation by a compound I model of cytochrome P450 Reviewed

    K Yoshizawa, T Kamachi, Y Shiota

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   123 ( 40 )   9806 - 9816   2001.10

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja010593t

  • A theoretical study of the dynamical aspects of alkane hydroxylation by compound I of cytochrome p450 Reviewed

    K Yoshizawa, T Kamachi, Y Shiota

    JOURNAL OF INORGANIC BIOCHEMISTRY   86 ( 1 )   488 - 488   2001.8

    　More details

    Language：English  

  • A theoretical study of alcohol oxidation by ferrate Reviewed

    T Ohta, T Kamachi, Y Shiota, K Yoshizawa

    JOURNAL OF ORGANIC CHEMISTRY   66 ( 12 )   4122 - 4131   2001.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jo001193b

  • Reaction Pathways for the He, Li, and Li+ Penetrations of the Benzene Ring Reviewed International journal

    Takashi Yumura, Yoshihito Shiota, Kazunari Yoshizawa

    JCPE Journal   13 ( 3 )   169 - 176   2001.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.14827/jccj1999.13.169

  • Energetics for the oxygen rebound mechanism of alkane hydroxylation by the iron-ore species of cytochrome p450 Reviewed

    K Yoshizawa, Y Shiota, Y Kagawa

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   73 ( 12 )   2669 - 2673   2000.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.73.2669

  • Methane-to-methanol conversion by first-row transition-metal oxide ions: ScO+TiO+, VO+, CrO+, MnO+, FeO+, CoO+, NiO+, and CuO+ Reviewed

    Y Shiota, K Yoshizawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   122 ( 49 )   12317 - 12326   2000.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja0017965

  • Kinetic isotope effects in a C-H bond dissociation by the iron-oxo species of cytochrome P450 Reviewed

    K Yoshizawa, Y Kagawa, Y Shiota

    JOURNAL OF PHYSICAL CHEMISTRY B   104 ( 51 )   12365 - 12370   2000.12

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jp001950+

  • Conversion of methane to methanol on diiron and dicopper enzyme models of methane monooxygenase: A theoretical study on a concerted reaction pathway Reviewed

    K Yoshizawa, A Suzuki, Y Shiota, T Yamabe

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   73 ( 4 )   815 - 827   2000.4

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.73.815

  • Femtosecond dynamics of the methane-methanol and benzene-phenol conversions by an iron-oxo species Reviewed

    K Yoshizawa, Y Shiota, Y Kagawa, T Yamabe

    JOURNAL OF PHYSICAL CHEMISTRY A   104 ( 12 )   2552 - 2561   2000.3

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/jp992464t

  • Direct methane-methanol and benzene-phenol conversions on Fe-ZSM-5 zeolite: Theoretical predictions on the reaction pathways and energetics Reviewed

    K Yoshizawa, Y Shiota, T Yumura, T Yamabe

    JOURNAL OF PHYSICAL CHEMISTRY B   104 ( 4 )   734 - 740   2000.2

    　More details

    Language：English  

    DOI： 10.1021/jp991844b

  • Formation of an iron-oxo species upon decomposition of dinitrogen oxide on a model of Fe-ZSM-5 zeolite Reviewed

    K Yoshizawa, T Yumura, Y Shiota, T Yamabe

    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN   73 ( 1 )   29 - 36   2000.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1246/bcsj.73.29

  • Intrinsic reaction coordinate analysis of the conversion of methane to methanol by an iron-oxo species: A study of crossing seams of potential energy surfaces Reviewed

    K Yoshizawa, Y Shiota, T Yamabe

    JOURNAL OF CHEMICAL PHYSICS   111 ( 2 )   538 - 545   1999.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.479333

  • Reaction pathway for the direct benzene hydroxylation by iron-ore species Reviewed

    K Yoshizawa, Y Shiota, T Yamabe

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   121 ( 1 )   147 - 153   1999.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja981525i

  • Abstraction of the hydrogen atom of methane by iron-oxo species: The concerted reaction path is energetically more favorable Reviewed

    K Yoshizawa, Y Shiota, T Yamabe

    ORGANOMETALLICS   17 ( 13 )   2825 - 2831   1998.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om980067j

  • Methane-methanol conversion by MnO+, FeO+, and CoO+: A theoretical study of catalytic selectivity Reviewed

    K Yoshizawa, Y Shiota, T Yamabe

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   120 ( 3 )   564 - 572   1998.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja971723u

  • Possible nitrogen fixation disilabutadiene Reviewed

    K Yoshizawa, Y Shiota, S Kang, T Yamabe

    ORGANOMETALLICS   16 ( 23 )   5058 - 5063   1997.11

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/om970553r

  • Reaction paths for the conversion of methane to methanol catalyzed by FeO+ Reviewed

    K Yoshizawa, Y Shiota, T Yamabe

    CHEMISTRY-A EUROPEAN JOURNAL   3 ( 7 )   1160 - 1169   1997.7

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/chem.19970030722

  • Orbital interaction and vibrational mode analyses for phase transitions of BaTiO3

    T Takeuchi, K Yoshizawa, Y Shiota, O Nakamura, H Kageyama, T Yamabe

    JOURNAL OF MATERIALS CHEMISTRY   7 ( 6 )   969 - 975   1997.6

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/a607475h

  • Density functional study on possible peroxo form of non-heme diiron enzyme model Invited Reviewed International journal

    Kazunari Yoshizawa, Yasunori Yokomichi, Yoshihito Shiota, Takehiro Ohta, Tokio Yamabe

    Chemistry Letters   ( 7 )   587 - 588   1997.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

  • Novel aspects of the [1,3] sigmatropic silyl shift in allylsilane Reviewed

    T Yamabe, K Nakamura, Y Shiota, K Yoshizawa, S Kawauchi, M Ishikawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   119 ( 4 )   807 - 815   1997.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ja9623525

  • Cleavage of C-H bond of methane on intermediate Q of methane monooxygenase Reviewed International journal

    Kazunari Yoshizawa, Takehiro Ohta, Yoshihito Shiota, Tokio Yamabe

    Chemistry Letters   ( 12 )   1213 - 1214   1997.1

    　More details

    Language：English   Publishing type：Research paper (scientific journal)  

▼display all

Books

  • 高機能性金属錯体が拓く触媒科学 15章　計算化学が先導する酵素触媒反応の設計

    堀 優太・塩田 淑仁・吉澤 一成（ Role： Joint author）

    化学同人  2021.6 

    　More details

    Language：Japanese   Book type：Scholarly book

    新規反応開発では金属錯体触媒の創製が鍵を握っており，現在まで多種多様な金属錯体が合成反応に利用されてきた．現在，工業的に利用されている汎用錯体触媒は，そもそも独創的な配位子設計によるものが多く，それが発展して実用化に至っている．本書では，省エネルギー，資源の有効利用などの要求に応えうる，次世代の物質合成を支える分子変換の実現に向けて，独創的な触媒反応を開発している第一線の研究を解説する．

  • Direct Hydroxylation of Methane Theoretical Study of the Direct Conversion of Methane by First-Row Transition-Metal Oxide Cations in the Gas Phase

    Yoshihito Shiota, Kazunari Yoshizawa（ Role： Joint author）

    springer  2020.12 

    　More details

    Language：English   Book type：Scholarly book

  • 金属錯体の量子・計算化学 (錯体化学会選書)

    大阪大学教授　山口　兆・京都大学名誉教授　榊　茂好 名古屋工業大学名誉教授　増田秀樹 編著 磯部　寛・江原正博・奥村光隆・蒲池高志・川上貴資・岸　亮平・北河康隆 倉重佑輝・古賀伸明・小関史朗・佐藤啓文・塩田淑仁・重田育照・庄司光男 杉本　学・鷹野　優・高柳昌芳・田中晃二・常田貴夫・中井浩巳・長岡正隆 中嶋隆人・中谷直輝・中野晴之・中野雅由・波田雅彦・土方　優・福住俊一 福田良一・柳井　毅・山中秀介・横川大輔・吉澤一成 共著（ Role： Joint author）

    三共出版  2014.10 

    　More details

    Language：Japanese   Book type：Scholarly book

    錯体の構造・機能・反応等を理論的に解釈し,基礎研究から注目されている生物・材料まで錯体を合理的にデザインする。

Presentations

  • 量子化学計算を利用した反応機構解析

    塩田　淑仁

    フレッシュマンゼミナール  2021.5 

    　More details

    Event date： 2021.5

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Venue：オンライン   Country：Japan  

  • 計算化学による1Ru置換型Keggin-typeポリ酸による水中での選択的ベンゼン水酸化反応の提案

    #池田　京 塩田　淑仁、吉澤　一成

    日本化学会  2021.3 

    　More details

    Event date： 2021.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：オンライン   Country：Japan  

  • 計算化学によるメタン水酸化反応を触媒する新規イリジウム錯体の提案

    #池田　京 Muhammad Haris Mahyuddin、　　塩田　淑仁、吉澤　一成

    第53回酸化反応討論会  2020.11 

    　More details

    Event date： 2020.11

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：オンライン   Country：Japan  

  • Ni-ZSM-5によるメタノール酸化反応の理論的研究

    #田中　靖也 Muhammad Haris Mahyuddin、　　塩田　淑仁、吉澤　一成

    日本コンピュータ化学会2020年秋季年会  2020.11 

    　More details

    Event date： 2020.11

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：オンライン   Country：Japan  

  • 計算化学による新規メタン水酸化錯体の提案

    #池田　京 Muhammad Haris Mahyuddin、　　塩田　淑仁、吉澤　一成

    日本コンピュータ化学会2020年秋季年会  2020.11 

    　More details

    Event date： 2020.11

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：オンライン   Country：Japan  

  • Cu-ZSM-5によるメタノール過剰酸化反応の理論的研究

    #北川　遼太朗 Muhammad Haris Mahyuddin、　　塩田　淑仁、吉澤　一成

    第126回触媒討論会  2020.9 

    　More details

    Event date： 2020.9 - 2020.11

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：オンライン   Country：Japan  

  • Zn-ZSM-5によるメタン変換反応の理論的研究

    #田中　靖也 Muhammad Haris Mahyuddin、　　塩田　淑仁、吉澤　一成

    第126回触媒討論会  2020.9 

    　More details

    Event date： 2020.9 - 2020.11

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：オンライン   Country：Japan  

  • B12-TiO2複合触媒による還元的脱塩素化反応の理論研究

    塩田 淑仁　#今村 健仁、嶌越 恒、吉澤 一成

    日本化学会  2021.3 

    　More details

    Event date： 2020.3 - 2021.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：オンライン   Country：Japan  

  • Theoretical Studies on the Role of Amino-Acid Residue on the O–O Bond Cleavage of Cu2O2 Adduct in pMMO International conference

    阿部　司 宮西真由子、堀　優太、塩田淑仁、吉澤一成

    2019.6 

    　More details

    Event date： 2019.6

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：奈良   Country：Japan  

  • 単核銅(II)スーパーオキソ錯体によるカルボニル化合物の触媒的炭素-炭素結合形成反応

    阿部司　堀優太　塩田淑仁　太田雄大　森本祐麻　杉本秀樹　小倉尚志　吉澤一成　伊東忍

    第1２１回触媒討論会  2018.9 

    　More details

    Event date： 2018.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：東京   Country：Japan  

  • 触媒反応は計算化学でどこまで明らかにできるのか?

    塩田　淑仁

    触媒学会  2017.9 

    　More details

    Event date： 2017.9

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Venue：オンライン   Country：Japan  

  • ルテニウムオキソ錯体を活性種とするメタノールの酸化反応に関する理論的研究

    髙橋翔也　塩田　淑仁　小島隆彦　吉澤　一成

    分子科学討論会  2013.9 

    　More details

    Event date： 2013.9

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：京都   Country：Japan  

  • スピンクロスオーバー錯体におけるポテンシャルエネルギー面交差に関する理論的研究

    塩田　淑仁　阿部誉史　吉澤　一成

    分子科学討論会  2013.9 

    　More details

    Event date： 2013.9

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：京都   Country：Japan  

  • 含ガリウムゼオライトによるフランの熱分解反応に関する理論的研究

    鈴木達也　塩田　淑仁　吉澤　一成

    分子科学討論会  2013.9 

    　More details

    Event date： 2013.9

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：京都   Country：Japan  

  • 銅二核オキソ種によるメタン活性化の理論的研究

    塩田　淑仁・吉澤　一成

    春季年会  2013.3 

    　More details

    Event date： 2013.3 - 2012.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：滋賀   Country：Japan  

  • Ga-ZSM-5によるフランの分解反応に関する理論的研究

    鈴木　達也・高橋　翔也・塩田　淑仁・吉澤　一成

    春季年会  2013.3 

    　More details

    Event date： 2013.3 - 2012.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：滋賀   Country：Japan  

  • ルテニウム(IV)-オキソ錯体によるメタノールの酸化反応に関する理論的研究

    高橋　翔也・阿部　誉史・塩田　淑仁・小島　隆彦・吉澤　一成

    春季年会  2013.3 

    　More details

    Event date： 2013.3 - 2012.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：滋賀   Country：Japan  

  • Co 錯体の原子価互変異性に関する理論的研究

    塩田 淑仁

    錯体討論会  2012.9 

    　More details

    Event date： 2012.11

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：富山   Country：Japan  

  • 銅二核活性点におけるメタン活性化の理論的研究

    塩田 淑仁、ゲルゲイ ユハース、吉澤 一成

    触媒討論会  2012.9 

    　More details

    Event date： 2012.9

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：福岡   Country：Japan  

  • 銅二核活性点におけるメタン酸化反応に関する理論的研究

    塩田 淑仁、ゲルゲイ ユハース、吉澤 一成

    春季年会  2012.3 

    　More details

    Event date： 2012.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：滋賀   Country：Japan  

  • 金属錯体のスピン交差に関する理論的研究 Invited

    塩田淑仁

    統合物質国内シンポ  2011.11 

    　More details

    Event date： 2011.11

    Presentation type：Oral presentation (general)  

    Venue：名古屋   Country：Japan  

  • 銅二核活性点におけるメタン酸化反応に関する理論的研 International conference

    塩田淑仁　ゲルゲイ・ユハース　吉澤一成

    酸化反応討論会  2011.11 

    　More details

    Event date： 2011.11

    Presentation type：Oral presentation (general)  

    Venue：大阪   Country：Japan  

  • 銅二核錯体上での酸素活性化に関するチロシン残基の役割に関する理論的研究

    塩田淑仁　ゲルゲイ・ユハース　吉澤一成

    触媒討論会  2011.9 

    　More details

    Event date： 2011.9

    Presentation type：Oral presentation (general)  

    Venue：北見   Country：Japan  

    メタンモノオキシゲナーゼ(pMMO)はX線構造解析や最近の実験的研究から二核銅及び単核銅の活性点を持つことが明らかとなったものの、その活性化の仕組みや反応機構は分子レベルでは未だによく分かっていない。我々は活性中心の二核銅酸素錯体の電子状態が+1価と+2価の混合原子価のときにメタンと効率よく反応することをDFT計算から明らかした。今回、我々はチロシン残基からの水素原子の付加により、bis(μ-Oxo)Cu(III)Cu(III)からメタンと反応可能な活性種を生じる可能性について理論的に検討した

  • 金属酵素による酸素活性化機構に関する理論的研究

    塩田 淑仁，堀 一則，吉澤 一成

    分子科学討論会  2010.9 

    　More details

    Event date： 2011.9

    Presentation type：Oral presentation (general)  

    Venue：大阪   Country：Japan  

  • Theoretical Study of the Mechanism of Valence Tautomerism in Cobalt Complexes International conference

    2011.9 

    　More details

    Event date： 2011.9

    Presentation type：Oral presentation (general)  

    Country：Japan  

  • Co 錯体の原子価互変異性に関する理論 的研究

    塩田淑仁・佐藤大介・ゲルゲイ ユハース・吉澤一成

    日本化学会  2011.3 

    　More details

    Event date： 2011.3

    Presentation type：Oral presentation (general)  

    Venue：東京   Country：Japan  

    Valence tautomerism is studied in [CoII-HS(sq)2(bpy)]/[CoIII-LS(sq)(cat)(bpy)] mononuclear cobalt complex by using DFT methods (HS: high spin, LS: low spin, cat: catecholate, sq: semiquinon, and bpy: 2,2'-bipyridine). Calculations at the B3LYP* level of theory reproduce well the energy gap between the CoII-HS and CoIII-LS forms giving an energy gap of 4.4 kcal/mol, which is comparable to the experimental value of 8.9 kcal/mol.

  • Theoretical study of methane-to-methanol conversion by pMMO International conference

    2011.1 

    　More details

    Event date： 2011.1

    Presentation type：Oral presentation (general)  

    Country：Japan  

  • 高原子価金属オキソ種の電子状態とその反応性に関する量子化学計算 Invited

    塩田淑仁

    計算化学談話会  2011.1 

    　More details

    Event date： 2011.1

    Presentation type：Oral presentation (general)  

    Venue：福岡   Country：Japan  

  • Theoretical Study of Spin Transition between the Singlet State and the Quintet State in the [Fe(2-pic)3]2+ Spin Crossover System (2-pic: 2-picolylamine) International conference

    2010.9 

    　More details

    Event date： 2010.9

    Presentation type：Oral presentation (general)  

    Country：Japan  

  • ベンゼン水酸化反応における鉄活性点とゼオライト反応場の理論的解析

    塩田淑仁　鈴木邦彦　吉澤一成

    分子構造総合討論会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：静岡   Country：Japan  

  • Fe-ZSM-5ゼオライト細孔内のベンゼンの挙動に関する理論的研究

    鈴木邦彦 塩田淑仁 吉澤一成

    分子構造総合討論会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：静岡   Country：Japan  

  • ゼオライト触媒によるMTE反応に関する理論的解析

    井上俊徳 塩田淑仁 吉澤一成

    分子構造総合討論会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：静岡   Country：Japan  

  • Fe-ZSM-5ゼオライト細孔内におけるベンゼンの反応性に関する理論的研究

    鈴木邦彦 塩田淑仁　吉澤一成

    西日本化学会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：沖縄   Country：Japan  

  • FER型ゼオライトによるMTE反応に関する理論的解析

    井上俊徳 塩田淑仁　吉澤一成

    西日本化学会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：沖縄   Country：Japan  

  • QM/MM法によるベンゼン水酸化反応の理論的解明

    塩田淑仁　鈴木邦彦　吉澤一成

    触媒討論会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：富山   Country：Japan  

  • ゼオライト触媒によるベンゼンの水酸化反応に関する理論的解析

    鈴木邦彦　塩田淑仁　吉澤一成

    触媒討論会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：富山   Country：Japan  

  • ゼオライト触媒によるメタノール-エチレン転化反応に関する理論的解明

    井上俊徳　塩田淑仁　吉澤一成

    触媒討論会  2006.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：富山   Country：Japan  

  • QM/MM法によるベンゼン水酸化反応の理論的研究

    塩田淑仁　鈴木邦彦　吉澤一成

    西日本化学会  2006.11 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：沖縄   Country：Japan  

  • 二核銅錯体によるC-H結合活性化に関する理論的研究

    塩田淑仁　吉澤一成

    日本化学会  2007.3 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：大阪   Country：Japan  

  • メタン酸化酵素の銅二核中心に関する理論的研究

    塩田淑仁　吉澤一成

    分子科学会  2008.10 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：福岡   Country：Japan  

  • 理論化学は酵素反応をどこまで明らかにできるのか？ -数原子のモデルから数万原子の現実系への拡張- Invited

    塩田淑仁

    分子科学会  2008.12 

    　More details

    Presentation type：Symposium, workshop panel (public)  

    Venue：福岡   Country：Japan  

  • 銅二核活性点によるC-H結合活性化の触媒機構に関する理論的研究

    塩田淑仁　吉澤一成

    日本化学会春季年会  2009.3 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：福岡   Country：Japan  

  • 銅二核活性点をもつ酵素の触媒機構に関する理論的研究 Invited

    塩田淑仁　吉澤一成

    理論化学討論会  2009.5 

    　More details

    Presentation type：Symposium, workshop panel (public)  

    Venue：東京   Country：Japan  

  • 膜結合型メタンモノオキシゲナーゼの銅活性点に関する理論的研究

    塩田淑仁　堀一則　吉澤一成

    分子科学会  2009.9 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：名古屋   Country：Japan  

  • 二核銅活性点を有するメタン酸化酵素のQM/MM計算

    塩田淑仁　堀一則　吉澤一成

    日本化学会春季年会  2010.3 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：大阪   Country：Japan  

  • 金属錯体のスピン交差に関する理論的研究

    塩田淑仁　佐藤大介　ゲルゲイ ユハース　吉澤一成

    理論化学討論会  2010.5 

    　More details

    Presentation type：Oral presentation (general)  

    Venue：札幌   Country：Japan  

▼display all

MISC

  • 超次元マテリアルの理論設計 Reviewed

    塩田 淑仁

    セラミクス　55　（2020）　575   2020.5

    　More details

    Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)  

    量子化学計算は原子配列を元にそこに存在する電子 のエネルギーを計算し，さらに核配置を最適化するこ とでその物質の構造と電子状態を求める方法である. これらの方法は今までに孤立分子や周期系の固体に適 用され，その有効性が確かめられてきた.計算能力向 上によって大きな系へ適用できるようになり，欠陥や 不純物などを含む不均一な系においてもある程度定量 的な評価が可能となった.その結果，特異な構造を有 する材料の解析も工夫次第でアプローチできるように なりつつある.

  • Effect of Multi Copper Complexes on the Alkane Oxidation with H<sub>2</sub>O<sub>2</sub>

    藤川恭祐, 田中皐晴, 人見穣, 小寺政人, 吉澤一成, 塩田淑仁, 亀谷陽平

    酸化反応討論会講演要旨集   55th   2022

    　More details

  • 銅2核錯体によるC‐H結合活性化に関する理論的研究

    塩田淑仁, 堀優太, 小寺政人, 吉澤一成

    日本化学会春季年会講演予稿集(CD-ROM)   2018.3

    　More details

    Language：Japanese  

  • 酸化還元活性な配位子を有する鉄錯体の高酸化状態における電子構造

    西部貴久, 荻島郁弥, 小谷弘明, 石塚智也, 岡島敏浩, 野澤俊介, 塩田淑仁, 吉澤一成, 小島隆彦

    錯体化学会討論会講演要旨集   2017.9

    　More details

    Language：Japanese  

  • 大環状アニオン性配位子を有する鉄錯体の高酸化状態における電子構造

    西部貴久, 荻島郁弥, 小谷弘明, 石塚智也, 岡島敏浩, 野澤俊介, 塩田淑仁, 吉澤一成, 小島隆彦

    錯体化学会討論会講演要旨集   2016.8

    　More details

    Language：Japanese  

  • Role of tyrosine residue in methane activation by pMMO

    K. Yoshizawa, Y. Shiota, G. Juhasz

    JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY   2014.3

    　More details

    Language：English  

  • メタン活性化—電子状態理論からのアプローチ-

    塩田 淑仁

    触媒   2013.6

    　More details

    Language：Japanese   Publishing type：Article, review, commentary, editorial, etc. (scientific journal)  

    金属オキソ種は安定な分子であるメタンを水酸化することが知られている．本稿では単純な気相反応から出発して，触媒，酵素の活性点などすこし複雑なものまでの理論研究を紹介する．メタン活性化には不活性なC−H結合切断とその結果生じるメチルラジカルの制御が不可欠である．

  • A theoretical study of the mononuclear non-hem iron complex of phenylalanine hydroxylase (PAH)

    Y Shiota, K Yoshizawa

    JOURNAL OF INORGANIC BIOCHEMISTRY   2003.7

    　More details

    Language：English  

  • A theoretical study of the dynamical aspects of alkane hydroxylation by compound I of cytochrome p450

    K Yoshizawa, T Kamachi, Y Shiota

    JOURNAL OF INORGANIC BIOCHEMISTRY   2001.8

    　More details

    Language：English  

  • Methane-methanol conversion by MnO+, FeO+, and CoO+: A theoretical study of catalytic selectivity

    K Yoshizawa, Y Shiota, T Yamabe

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   1998.1

    　More details

    Language：English  

    DOI： 10.1021/ja971723u

  • Orbital interaction and vibrational mode analyses for phase transitions of BaTiO3

    T Takeuchi, K Yoshizawa, Y Shiota, O Nakamura, H Kageyama, T Yamabe

    JOURNAL OF MATERIALS CHEMISTRY   1997.6

    　More details

    Language：English  

    DOI： 10.1039/a607475h

▼display all

Professional Memberships

  • 日本化学会

  • 触媒学会

  • 日本コンピューター化学会

  • Japan Society of Molecular Science

  • Society of Biological Inorganic Chemistry

  • コンピュータ化学会

  • JAPAN SOCIETY FOR MOLECULAR SCIENCE

  • 日本化学会

  • 生物無機化学会

  • 触媒学会

  • 触媒学会

    　 More details

  • 日本化学会

    　 More details

  • JAPAN SOCIETY FOR MOLECULAR SCIENCE

    　 More details

  • コンピュータ化学会

    　 More details

▼display all

Academic Activities

  • 実行委員

    分子科学会  （ 福岡 ） 2018.9

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：1,200

  • Screening of academic papers

    Role(s)： Peer review

    2017

    　More details

    Type：Peer review 

    Number of peer-reviewed articles in foreign language journals：10

  • 実行委員 International contribution

    藤原セミナー  （ 福岡 ） 2016.4

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：200

  • 実行委員 International contribution

    第７０回藤原セミナー  （ 福岡 ） 2016.4

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：100

  • 実行委員

    九重分子科学セミナー2015  （ 大分 ） 2015.7

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：50

  • 座長（Chairmanship）

    ４１生体分子科学討論会  （ 福岡 ） 2014.6

    　More details

    Type：Competition, symposium, etc. 

  • 実行委員

    第41回生体分子科学討論会  （ 福岡 ） 2014.6

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：100

  • 座長（Chairmanship）

    日本化学会第93春季年会(2013)  （ 滋賀 ） 2014.3

    　More details

    Type：Competition, symposium, etc. 

  • 実行委員、総合司会 International contribution

    日仏理論化学シンポ  （ 志賀島 ） 2012.3

    　More details

    Type：Competition, symposium, etc. 

  • 実行委員 International contribution

    日仏理論化学シンポ  （ 志賀島 ） 2012.3

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：50

  • 実行委員

    九重分光セミナー2011  （ 大分 ） 2011.7

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：50

  • 座長（Chairmanship）

    日本化学会  （ 大阪 ） 2011.3 - Present

    　More details

    Type：Competition, symposium, etc. 

  • 座長（Chairmanship）

    日本化学会  （ 大阪 ） 2011.3 - Present

    　More details

    Type：Competition, symposium, etc. 

  • 座長（Chairmanship）

    分子科学会  （ 大阪 ） 2010.9

    　More details

    Type：Competition, symposium, etc. 

  • 座長（Chairmanship）

    分子科学会  （ 大阪 ） 2010.9 - Present

    　More details

    Type：Competition, symposium, etc. 

  • 座長（Chairmanship）

    日本化学会  （ 大阪 ） 2010.3 - Present

    　More details

    Type：Competition, symposium, etc. 

  • 実行委員

    第二回分子科学討論会  （ 福岡 ） 2008.9

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：1,500

  • 座長（Chairmanship）

    九重分光セミナー2007  （ 大分 ） 2007.7

    　More details

    Type：Competition, symposium, etc. 

  • 実行委員

    九重分光セミナー2007  （ 大分 ） 2007.7

    　More details

    Type：Competition, symposium, etc. 

    Number of participants：50

  • 座長（Chairmanship）

    日本化学会  （ 東京　早稲田大学 ） 2003.4 - Present

    　More details

    Type：Competition, symposium, etc. 

▼display all

Research Projects

  • 計算科学による触媒インフォマティクスの開拓

    Grant number：24K21245  2024.6 - 2029.3

    科学研究費助成事業  挑戦的研究(開拓)

    吉澤 一成, 塩田 淑仁

    　 More details

    Grant type：Scientific research funding

    触媒反応に関する網羅的な第一原理計算とその結果を機械学習から再構築する触媒インフォマティクスを立ち上げ、それをさまざまな触媒系に応用展開することである。代表者は、酵素を含む均一系触媒および不均一系触媒や接着界面相互作用など、これまで電子状態理論が不得手としていた複雑化学系の理論化学研究で多くの成果を挙げている。本研究では、触媒に特化した複雑化学系における理論先導型研究を実施する。安定小分子である窒素、メタン、二酸化炭素の有効利用を図るための触媒開発を行うとともに、計算科学に基づく触媒インフォマティクスを確立し、それをさまざまな触媒系に応用展開する。

    CiNii Research

  • 鉄と銅を基軸とした酸素活性化触媒の理論研究

    Grant number：16K05725  2016 - 2019

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Authorship：Principal investigator  Grant type：Scientific research funding

  • CREST革新的触媒

    2015.10 - 2020.3

    九州大学　JST 

    　 More details

    Authorship：Collaborating Investigator(s) (not designated on Grant-in-Aid) 

    本研究領域は、多様な天然炭素資源をバランスよく活用できる将来の産業基盤の確立に向けて、その根幹をなすメタンをはじめとするアルカンガス資源を従来にない形で有用な化成品・エネルギーに変換するための革新的な触媒の創出を推進します。
    　埋蔵量が豊富な天然ガス等に含まれるメタンをはじめとするアルカンガス資源からこれまでにない技術で化成品やエネルギーへの変換が容易にできるようになれば、現代社会が直面する石油依存という問題からの脱却や二酸化炭素排出低減も可能になります。しかし、メタンなどのアルカンガス資源を直接化成品などに変換するプロセスは難度が高く、メタンの改質によって生成する合成ガス(CO+H2)を経由するなどの間接的なプロセスを利用しているのが現状です。
    　この高難度な課題を克服することが本研究領域の主眼であり、高度な触媒技術を生み出す新しい取り組みを推進します。そのためには、近年進化しているデータ科学、計算科学、計測技術などと連携することによって、これまでに蓄積された触媒に関する経験知を非連続的に飛躍させることが重要です。
    　本研究領域では、特に難度が高いメタンを反応基質とする研究を基軸に据えます。エタンやプロパン等の低級アルカンを反応基質とする反応については、既知の手法に比較して圧倒的に高活性・高選択性を目指す革新的な触媒研究を対象とします。
    　将来的に、化学産業における天然ガス等の資源の新たな活用を切り開き、ひいては新たな産業基盤の確立につながる、本格的にして世界をリードできる触媒研究を推進します。

  • 統合物質創製化学推進事業

    2015.4 - 2020.3

    九州大学　名古屋大学　京都大学　北海道大学 

    　 More details

    Authorship：Coinvestigator(s) 

    現代の最先端学術研究は益々学際化しており、革新的な物質創製を実現するためには、複数研究分野の有機的連携が必要不可欠である。すなわち、それぞれに特徴ある世界水準の研究活動を展開してきた研究機関といえども、多種多様なすべての物質様式を包含することは困難であり、特徴ある物質創製研究を推進している他大学機関との連携を図ることが是非とも必要である。物質創製における我が国の優位性を確固たるものにし、次世代の物質文明の基盤を支えるためにも、各グループがもつ化学研究の力量を結集できる、実践的な機関連携研究組織の構築を迅速に行なわなければならない。

    　このような背景のもと、物質階層を構成する「元素」（京都大学化学研究所附属元素科学国際研究センター）、「分子」（名古屋大学物質科学国際研究センター）、「集合体」（九州大学先導物質化学研究所）の研究を融合するべく、大学間連携研究「物質合成研究拠点機関連携事業」（H17〜21年度）を実施した。これは本事業の基礎となるもので、各物質階層を縦断する新物質の合成と新機能の開拓において卓越した研究成果を挙げ、また有為な人材を多数輩出することにも成功した。本事業では、各物質階層における化学研究の融合を踏まえ、「物理的物質合成概念」および「生命物質合成概念」をも包含する新たな「化学物質変換概念」を創出し、統合的な物質創製化学を実践する。あらゆる物質階層における物質変換概念において「触媒」が一つの共通キーワードとなるため、触媒研究の国際研究拠点である北海道大学触媒化学研究センターをこの組織に加え、連携研究体制を強化・充実させた。特に、北海道大学触媒化学研究センターが得意とする固体触媒は、緊迫するエネルギー環境問題解決に必要不可欠な研究要素であり、４研究機関の有機的連携により、最先端バイオ・情報技術からエネルギー・環境問題にまで至る、新物質・新反応・新機能の開拓に、総合的観点から取り組むことのできる、強力な研究組織が整備される。研究機関間の緩やかな連携は欧米先進諸国でも実施されているが、それらの多くは特定テーマに限定的である。物質創製化学研究を革新し、異なる物質階層および異なった物質変換概念を包括的に推進する本連携事業は他に類例を見ないものである。

  • 酵素触媒反応の原動力となる金属活性種と量子化学計算の新展開

    Grant number：25410071  2013 - 2015

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Authorship：Principal investigator  Grant type：Scientific research funding

  • 酵素触媒反応の原動力となる金属活性種と量子化学計算の新展開

    Grant number：25410071  2013 - 2015

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Authorship：Principal investigator  Grant type：Scientific research funding

  • 基質感応性化学種の電子状態とその変化に関する理論的研究

    2012 - 2016

    日本学術振興会・文部科学省  科学研究費助成事業  新学術領域研究

    　 More details

    Authorship：Collaborating Investigator(s) (not designated on Grant-in-Aid)  Grant type：Scientific research funding

  • 配位ナノクラスターの精密設計に基づく外場応答新物質群の創出

    2011

    科学研究費助成事業  平成２３年度募集第１期CREST

    　 More details

    Authorship：Coinvestigator(s)  Grant type：Competitive funding other than Grants-in-Aid for Scientific Research

  • 統合物質創製化学推進事業

    2010.4 - 2015.3

    九州大学　名古屋大学　京都大学　北海道大学 

    　 More details

    Authorship：Coinvestigator(s) 

    現代の最先端学術研究は益々学際化しており、革新的な物質創製を実現するためには、複数研究分野の有機的連携が必要不可欠である。すなわち、それぞれに特徴ある世界水準の研究活動を展開してきた研究機関といえども、多種多様なすべての物質様式を包含することは困難であり、特徴ある物質創製研究を推進している他大学機関との連携を図ることが是非とも必要である。物質創製における我が国の優位性を確固たるものにし、次世代の物質文明の基盤を支えるためにも、各グループがもつ化学研究の力量を結集できる、実践的な機関連携研究組織の構築を迅速に行なわなければならない。

    　このような背景のもと、物質階層を構成する「元素」（京都大学化学研究所附属元素科学国際研究センター）、「分子」（名古屋大学物質科学国際研究センター）、「集合体」（九州大学先導物質化学研究所）の研究を融合するべく、大学間連携研究「物質合成研究拠点機関連携事業」（H17〜21年度）を実施した。これは本事業の基礎となるもので、各物質階層を縦断する新物質の合成と新機能の開拓において卓越した研究成果を挙げ、また有為な人材を多数輩出することにも成功した。本事業では、各物質階層における化学研究の融合を踏まえ、「物理的物質合成概念」および「生命物質合成概念」をも包含する新たな「化学物質変換概念」を創出し、統合的な物質創製化学を実践する。あらゆる物質階層における物質変換概念において「触媒」が一つの共通キーワードとなるため、触媒研究の国際研究拠点である北海道大学触媒化学研究センターをこの組織に加え、連携研究体制を強化・充実させた。特に、北海道大学触媒化学研究センターが得意とする固体触媒は、緊迫するエネルギー環境問題解決に必要不可欠な研究要素であり、４研究機関の有機的連携により、最先端バイオ・情報技術からエネルギー・環境問題にまで至る、新物質・新反応・新機能の開拓に、総合的観点から取り組むことのできる、強力な研究組織が整備される。研究機関間の緩やかな連携は欧米先進諸国でも実施されているが、それらの多くは特定テーマに限定的である。物質創製化学研究を革新し、異なる物質階層および異なった物質変換概念を包括的に推進する本連携事業は他に類例を見ないものである。

  • 量子化学計算による人工変異酵素の設計と反応制御

    Grant number：22245028  2010 - 2013

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Authorship：Collaborating Investigator(s) (not designated on Grant-in-Aid)  Grant type：Scientific research funding

  • 量子化学計算による人工変異酵素の設計と反応制御

    Grant number：22245028  2010 - 2013

    日本学術振興会  科学研究費助成事業  基盤研究(A)

    　 More details

    Authorship：Coinvestigator(s)  Grant type：Scientific research funding

  • ナノバイオセンシング用フォトニクス材料群の合成 提案者： 徳田陽明（京大化研・助教） 塩田淑仁（九大先導研・助教） 必要経費（京大分）：150 万円（内訳、次頁の通り） バイオテクノロジーにおいては精緻な状態分析法が 技術の発達を促してきた。例えば、タンパク質の蛍光標 識技術の進展がバイオテクノロジーの発達を促し、新た な機能理解、新薬創製、難病の克服につながったことは いうまでもない。生体物質の状態・構造をありのままに 観察することと、その機能理解・応用は車の両輪のよう なものであり、精密な状態観察法に対する要求が高まり つつある。 生体物質の反応の場としては液体内、固体内、固／液、 固／気の界面が重要となる。例えば花粉症に代表される ようなアレルギー反応においては、血液中の抗体が抗原 を化学認識する。また代謝においては化学ポテンシャル が細胞内で形成され、反応が進行することが知られてい る。このような反応の評価は、例えばタンパク質発現量 の評価などといった現象論的方法によって行われてきた。 これにより得られるパラメータは、個々の生体物質の振 る舞いを統計的に丸め込んだものである。本研究では生 体物質の1 分子認識を究極目標とし、ナノバイオセンシン グ用フォトニクス材料群を合成し、その評価を行う。

    2010 - 2011

    京都大学化学研究所　大学間連携拠点経費

    　 More details

    Authorship：Principal investigator  Grant type：Contract research

  • 銅タンパク質による酸素活性化と量子化学計算の新展開

    Grant number：21750063  2009 - 2012

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Authorship：Principal investigator  Grant type：Scientific research funding

  • 銅タンパク質による酸素活性化と量子化学計算の新展開

    Grant number：21750063  2009 - 2012

    科学研究費助成事業  若手研究(B)

    　 More details

    Authorship：Principal investigator  Grant type：Scientific research funding

  • ナノバイオセンシング用フォトニクス材料群の合成 提案者： 徳田陽明（京大化研・助教） 塩田淑仁（九大先導研・助教） 必要経費（京大分）：150 万円（内訳、次頁の通り） バイオテクノロジーにおいては精緻な状態分析法が 技術の発達を促してきた。例えば、タンパク質の蛍光標 識技術の進展がバイオテクノロジーの発達を促し、新た な機能理解、新薬創製、難病の克服につながったことは いうまでもない。生体物質の状態・構造をありのままに 観察することと、その機能理解・応用は車の両輪のよう なものであり、精密な状態観察法に対する要求が高まり つつある。 生体物質の反応の場としては液体内、固体内、固／液、 固／気の界面が重要となる。例えば花粉症に代表される ようなアレルギー反応においては、血液中の抗体が抗原 を化学認識する。また代謝においては化学ポテンシャル が細胞内で形成され、反応が進行することが知られてい る。このような反応の評価は、例えばタンパク質発現量 の評価などといった現象論的方法によって行われてきた。 これにより得られるパラメータは、個々の生体物質の振 る舞いを統計的に丸め込んだものである。本研究では生 体物質の1 分子認識を究極目標とし、ナノバイオセンシン グ用フォトニクス材料群を合成し、その評価を行う。

    2009

    京都大学化学研究所　大学間連携拠点経費

    　 More details

    Authorship：Principal investigator  Grant type：Contract research

  • 動的キラリティー制御を基盤とする新規キラルシステムの開発：らせんダイナミクスと分子素子機能 　　本研究は動的にキラルな「らせん状分子」のダイナミクスに関する新現象の探索と，これを活用した高機能不斉素子の開発をおこなうことにより，動的キラリティーの制御と機能化の新たな方法論を確立してキラルケミストリーに学術的新機軸をもたらすことを目的とする． 　　具体的には動的な軸性キラリティーを有し．二次構造としてらせん構造をとるポリアリール分子を設計・合成する．これらに関して，構造有機化学的アプローチからのダイナミクスに関する研究，および有機合成化学的に有用な機能の調査をおこない，得られた成果を量子化学計算と統合，発展させ，新しいキラルシステムの開発を目指す．

    2008

    拠点内科研費　G-COE 若手科研費

    　 More details

    Authorship：Coinvestigator(s)  Grant type：Contract research

  • 量子化学計算による生物無機化学の新たな展開

    Grant number：18350088  2006 - 2008

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Grant type：Scientific research funding

  • 量子化学計算による生物無機化学の新たな展開

    Grant number：18350088  2006 - 2008

    日本学術振興会  科学研究費助成事業  基盤研究(B)

    　 More details

    Authorship：Coinvestigator(s)  Grant type：Scientific research funding

  • 大学間連携研究

    2005.6 - 2009.3

    九州大学　名古屋大学　京都大学 

    　 More details

    Authorship：Coinvestigator(s) 

    この事業はあらゆる基礎学問の進歩と新技術開発の基盤となる「物質合成研究」において世界をリードするための新たな機関連携研究体制を構築することを目的として、平成17年4月から、文部科学省特別教育研究経費（大学間連携経費）により、京都大学化学研究所附属元素科学国際研究センター、名古屋大学物質科学国際研究センター、九州大学先導物質化学研究所が中心となり、3大学により開始されたもので、5年の事業期間が予定されています。また、これは約10年前に、名古屋大学、九州大学、京都大学にて順次発足した中核的研究拠点（COE）形成プログラムの研究グループが連携し、各拠点のこれまでの成果を基に物質合成研究の中核的研究拠点の中の「中核」を形成しようとするもので、目標達成に向けて、各大学に連携推進ラボを設置して「組織横断型研究課題」と若手研究者が提案する「テーマ提案型研究課題」を実施します。さらに、大学院生を含む若手研究者の育成も同事業の重要課題の一つとして推進され、幅広い知識と複眼的思考を備えた次世代を担う人材を育成します。

  • 環境ナノ触媒

    2003.4

    　 More details

    Authorship：Coinvestigator(s) 

  • ナノテクノロジー支援

    2002.10

    　 More details

    Authorship：Coinvestigator(s) 

  • 大規模密度汎関数計算による生体化学反応へのアプローチ

    Grant number：14390039  2002 - 2004

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Authorship：Collaborating Investigator(s) (not designated on Grant-in-Aid)  Grant type：Scientific research funding

  • 大規模密度汎関数計算による生体化学反応へのアプローチ

    Grant number：14390039  2002 - 2004

    日本学術振興会  科学研究費助成事業  基盤研究(B)

    　 More details

    Authorship：Coinvestigator(s)  Grant type：Scientific research funding

  • 金属酸化物による炭素-水素結合活性化に関する理論的研究

    1996 - 2003

    日本学術振興会  科学研究費助成事業  基盤研究(C)

    　 More details

    Grant type：Scientific research funding

▼display all

Class subject

  • 機能物質化学講究G

    2024.4 - 2025.3   Full year

  • 分子電子構造論

    2024.4 - 2024.9   First semester

  • Molecular Electronic Structures

    2024.4 - 2024.9   First semester

  • 量子化学演習

    2023.12 - 2024.2   Winter quarter

  • 量子化学演習

    2023.12 - 2024.2   Winter quarter

  • 量子化学演習

    2023.12 - 2024.2   Winter quarter

  • 触媒化学

    2023.10 - 2023.12   Fall quarter

  • 触媒化学

    2023.10 - 2023.12   Fall quarter

  • 分子電子構造論

    2023.4 - 2023.9   First semester

  • 分子電子構造論

    2023.4 - 2023.9   First semester

  • Molecular Electronic Structures

    2023.4 - 2023.9   First semester

  • 量子化学演習

    2022.12 - 2023.2   Winter quarter

  • 量子化学演習

    2022.12 - 2023.2   Winter quarter

  • 分子電子構造論

    2022.4 - 2022.9   First semester

  • Molecular Electronic Structures

    2022.4 - 2022.9   First semester

  • Molecular Electronics

    2022.4 - 2022.9   First semester

  • 分子電子構造論

    2022.4 - 2022.9   First semester

  • 量子化学演習

    2021.12 - 2022.2   Winter quarter

  • 量子化学第一

    2021.12 - 2022.2   Winter quarter

  • 量子化学演習

    2021.12 - 2022.2   Winter quarter

  • 量子化学第一

    2021.12 - 2022.2   Winter quarter

  • 量子化学演習

    2021.12 - 2022.2   Winter quarter

  • 量子化学

    2021.12 - 2022.2   Winter quarter

  • 分子電子構造論

    2021.4 - 2021.9   First semester

  • 分子電子構造論

    2021.4 - 2021.9   First semester

  • Molecular Electronics

    2021.4 - 2021.9   First semester

  • 2年生学生実験

    2021.4 - 2021.9   First semester

  • Molecular Electronics

    2021.4 - 2021.9   First semester

  • 3年生学生実験

    2021.4 - 2021.9   First semester

  • 量子化学演習

    2020.12 - 2021.2   Winter quarter

  • 分子分光学演習

    2020.12 - 2021.2   Winter quarter

  • 量子化学演習

    2020.12 - 2021.2   Winter quarter

  • 分子分光学演習

    2020.12 - 2021.2   Winter quarter

  • 量子化学演習

    2020.12 - 2021.2   Winter quarter

  • 量子化学

    2020.12 - 2021.2   Winter quarter

  • 分子電子構造論

    2020.4 - 2020.9   First semester

  • 分子電子構造論

    2020.4 - 2020.9   First semester

  • Molecular Electronics

    2020.4 - 2020.9   First semester

  • 2年生学生実験

    2020.4 - 2020.9   First semester

  • Molecular Electronics

    2020.4 - 2020.9   First semester

  • 3年生学生実験

    2020.4 - 2020.9   First semester

  • 量子化学演習

    2019.12 - 2020.2   Winter quarter

  • 分子分光学演習

    2019.12 - 2020.2   Winter quarter

  • 量子化学演習

    2019.12 - 2020.2   Winter quarter

  • 量子化学

    2019.12 - 2020.2   Winter quarter

  • 量子化学演習

    2019.12 - 2020.2   Winter quarter

  • 分子電子構造論

    2019.4 - 2019.9   First semester

  • 2年生学生実験

    2019.4 - 2019.9   First semester

  • Molecular Electronics

    2019.4 - 2019.9   First semester

  • 3年生学生実験

    2019.4 - 2019.9   First semester

  • 量子化学第一

    2018.12 - 2019.2   Winter quarter

  • 量子化学演習

    2018.10 - 2019.3   Second semester

  • 量子化学

    2018.10 - 2019.3   Second semester

  • 量子化学演習

    2018.10 - 2019.3   Second semester

  • 3年生学生実験

    2018.4 - 2018.9   First semester

  • 分子電子構造論

    2018.4 - 2018.9   First semester

  • Molecular Electronics

    2018.4 - 2018.9   First semester

  • 2年生学生実験

    2018.4 - 2018.9   First semester

  • 量子化学

    2017.10 - 2018.3   Second semester

  • 量子化学第一

    2017.10 - 2018.3   Second semester

  • 量子化学演習

    2017.10 - 2018.3   Second semester

  • 量子化学演習

    2017.10 - 2018.3   Second semester

  • 分子電子構造論

    2017.4 - 2017.9   First semester

  • 2年生学生実験

    2017.4 - 2017.9   First semester

  • Molecular Electronics

    2017.4 - 2017.9   First semester

  • 3年生学生実験

    2017.4 - 2017.9   First semester

  • 量子化学

    2016.10 - 2017.3   Second semester

  • 分子電子構造論

    2016.4 - 2016.9   First semester

  • 2年生学生実験

    2016.4 - 2016.9   First semester

  • 3年生学生実験

    2016.4 - 2016.9   First semester

  • 量子化学

    2015.10 - 2016.3   Second semester

  • 分子電子構造論

    2015.4 - 2015.9   First semester

  • 2年生学生実験

    2015.4 - 2015.9   First semester

  • 3年生学生実験

    2015.4 - 2015.9   First semester

  • 量子化学

    2014.10 - 2015.3   Second semester

  • 3年生学生実験

    2014.4 - 2014.9   First semester

  • 2年生学生実験

    2014.4 - 2014.9   First semester

  • グリーンケミストリー

    2013.4 - 2013.9   First semester

  • 2年生学生実験

    2013.4 - 2013.9   First semester

  • 3年生学生実験

    2013.4 - 2013.9   First semester

  • グリーンケミストリー

    2012.4 - 2012.9   First semester

  • 2年生学生実験

    2012.4 - 2012.9   First semester

  • コアセミナー

    2012.4 - 2012.9   First semester

  • 3年生学生実験

    2012.4 - 2012.9   First semester

  • グリーンケミストリー

    2011.4 - 2011.9   First semester

  • 2年生学生実験

    2011.4 - 2011.9   First semester

  • コアセミナー

    2011.4 - 2011.9   First semester

  • 3年生学生実験

    2011.4 - 2011.9   First semester

  • グリーンケミストリー

    2010.4 - 2010.9   First semester

  • 2年生学生実験

    2010.4 - 2010.9   First semester

  • 3年生学生実験

    2010.4 - 2010.9   First semester

  • グリーンケミストリー

    2010.4 - 2010.9   First semester

  • コアセミナー

    2010.4 - 2010.9   First semester

  • コアセミナー

    2010.4 - 2010.9   First semester

  • 2年生学生実験

    2009.10 - 2010.3   Second semester

  • グリーンケミストリー

    2009.4 - 2009.9   First semester

  • グリーンケミストリー

    2009.4 - 2009.9   First semester

  • コアセミナー

    2009.4 - 2009.9   First semester

  • 3年生学生実験

    2009.4 - 2009.9   First semester

  • コアセミナー

    2009.4 - 2009.9   First semester

  • グリーンケミストリー

    2008.4 - 2008.9   First semester

  • グリーンケミストリー

    2008.4 - 2008.9   First semester

  • コアセミナー

    2008.4 - 2008.9   First semester

  • 2年生学生実験

    2007.10 - 2008.3   Second semester

  • 創造工学演習

    2007.4 - 2007.9   First semester

  • 創造工学演習

    2007.4 - 2007.9   First semester

  • 3年生学生実験

    2007.4 - 2007.9   First semester

  • 3年生学生実験

    2006.4 - 2006.9   First semester

  • 創造工学演習

    2006.4 - 2006.9   First semester

  • 3年生学生実験

    2005.10 - 2006.3   Second semester

  • 3年生学生実験

    2005.4 - 2005.9   First semester

  • 創造工学演習

    2005.4 - 2005.9   First semester

  • 創造工学演習

    2004.4 - 2004.9   First semester

▼display all

FD Participation

  • 2013.5   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2013.1   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2012.5   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2012.1   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2011.5   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2011.1   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2010.5   Role：Speech   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2010.1   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2009.5   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2008.5   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2007.2   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2005.12   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2004.12   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2003.12   Role：Participation   Title：先導研FD講演会

    Organizer：[Undergraduate school/graduate school/graduate faculty]

▼display all

Visiting, concurrent, or part-time lecturers at other universities, institutions, etc.

  • 2016  鹿児島大学理工学部  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：前期

  • 2015  九州地区国立大学　技術職員スキルアップセミナー  Classification:Intensive course  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：９／１０

  • 2006  北九州市立大学国際環境工学部  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：火曜日4限

Other educational activity and Special note

  • 2022  Class Teacher 

  • 2021  Class Teacher 

  • 2015  Coaching of Students' Association 

Social Activities

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2016.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2014.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2012.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2011.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • オープンキャンパス

    九州大学  学内  2011.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • 九州大学オープンキャンパスに協力

    2011.8

    　More details

    Audience： Infants,　Schoolchildren,　Junior students,　High school students

    Type：Seminar, workshop

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2010.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • 九州大学オープンキャンパスに協力

    2010.8

    　More details

    Audience： Infants,　Schoolchildren,　Junior students,　High school students

    Type：Seminar, workshop

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2009.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • 九州大学オープンキャンパスに協力

    2009.8

    　More details

    Audience： Infants,　Schoolchildren,　Junior students,　High school students

    Type：Seminar, workshop

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2008.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • 九州大学オープンキャンパスに協力

    2008.8

    　More details

    Audience： Infants,　Schoolchildren,　Junior students,　High school students

    Type：Seminar, workshop

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2007.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2006.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

  • オープンキャンパス（高校生向けの研究紹介）

    九州大学  学内  2005.8

    　More details

    Audience： General,　Scientific,　Company,　Civic organization,　Governmental agency

    Type：Other

▼display all

Acceptance of Foreign Researchers, etc.

  • Acceptance period： 2015.2 - 2015.12   （Period）：1 month or more

    Nationality：India

    Business entity：Japan Society for the Promotion of Science

  • Acceptance period： 2013.2 - 2014.4   （Period）：1 month or more

    Nationality：India

    Business entity：Japan Society for the Promotion of Science

  • Acceptance period： 2011.7 - 2011.12   （Period）：1 month or more

    Nationality：Poland

    Business entity：On-campus funds

  • JSPS

    Acceptance period： 2010.12 - 2012.11   （Period）：1 month or more

    Nationality：China

    Business entity：Japan Society for the Promotion of Science

  • 北京師範大学

    Acceptance period： 2010.7 - 2010.9   （Period）：1 month or more

    Nationality：China

    Business entity：On-campus funds

  • ルイビル大学

    Acceptance period： 2009.5 - 2009.11   （Period）：1 month or more

    Nationality：United States

    Business entity：On-campus funds

  • 南京大学

    Acceptance period： 2008.2 - 2011.5   （Period）：1 month or more

    Nationality：China

    Business entity：On-campus funds

  • Acceptance period： 2007.9 - 2009.8   （Period）：1 month or more

    Nationality：Hungary

    Business entity：Japan Society for the Promotion of Science

  • Acceptance period： 2006.8 - 2006.12   （Period）：1 month or more

    Nationality：Bulgaria

  • ルイビル大学

    Acceptance period： 2005.8 - 2006.10   （Period）：1 month or more

    Nationality：United States

    Business entity：On-campus funds

  • Acceptance period： 2005.6 - Present   （Period）：1 month or more

    Nationality：Korea, Republic of

    Business entity：Government agency

  • ライプチヒ大学

    Acceptance period： 2004.9   （Period）：Less than 2 weeks

    Nationality：Bulgaria

  • Acceptance period： 2004.7 - Present   （Period）：1 month or more

    Nationality：France

    Business entity：Science and Technology Agency

  • ロシアアカデミー化学物理問題研究所

    Acceptance period： 2002.7 - 2002.10   （Period）：1 month or more

    Nationality：Russian Federation

    Business entity：Other

▼display all

Travel Abroad

  • 2010.12

    Staying countory name 1：United States   Staying institution name 1：ハワイ　ホノルル（PACIFICHEM 2010）

  • 2007.8

    Staying countory name 1：Austria   Staying institution name 1：ウィーン大学

  • 2005.12

    Staying countory name 1：United States   Staying institution name 1：ハワイ　ホノルル（PACIFICHEM 2005）

  • 2003.8

    Staying countory name 1：Australia   Staying institution name 1：ケアンズ・コンベンションセンター