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写真a

ナカノ ハルユキ
中野 晴之
NAKANO HARUYUKI
所属
理学研究院 化学部門 教授
理学部 化学科(併任)
理学府 化学専攻(併任)
職名
教授
連絡先
メールアドレス
電話番号
0928024131
プロフィール
理論化学,なかでも,分子の電子状態理論の分野で研究を行っている。研究は大まかに,(1)電子状態理論における新しい方法論とそのアルゴリズム,ソフトウェアの開発,(2)化学結合・分子の電子構造の記述法の開発,及び,(3)これらを利用した分子系の電子状態・化学反応の解明,に分けられる。以下に、主なものを列挙する。   1 分子の電子状態理論における新しい方法論の開発 ・多配置多状態摂動論の開発 — MC-QDPT法 ・多配置理論のエネルギー微分法の開発 ・大規模系へ向けた分子理論の開発 — 新たな多配置SCF法の開発,非直交DFT法   2 化学結合,分子の電子構造の新しい記述法の開発 ・現代原子価結合法 — CASVB法,non-orthogonal CASVB法 ・現代原子価結合法の化学反応への応用 — 反応経路上,特に,遷移状態での結合様式の記述 3 分子系の電子状態,化学反応の解明 ・π共役電子系の電子構造 — 五員環化合物,ポリエン,ポリアセン,フリーベース・ポルフィリンの励起スペクトル ・金属ポルフィリンの電子状態 ・希土類化合物の電子状態と多重電荷アニオンの分子設計 現在,学部学生に対して,「量子化学III」、「化学数学」、「化学情報処理概論」の授業、大学院学生に対して、「構造化学特論III」の授業を担当している。研究室においては,ab initio分子軌道法などの電子状態理論を基にした化学反応の研究について,教育を行っている。
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研究分野

  • ナノテク・材料 / 基礎物理化学

学位

  • 博士(理学)

経歴

  • 九州大学 大学院理学研究院 化学部門 教授 

    2003年4月 - 現在

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  • なし   

    なし

  • 東京大学 1993.4-2003.3   

研究テーマ・研究キーワード

  • 研究テーマ: 物理化学

    研究キーワード: 物理化学

    研究期間: 2024年

  • 研究テーマ: Physical Chemistry

    研究キーワード: Physical Chemistry

    研究期間: 2024年

  • 研究テーマ: 溶液内擬縮退系の電子構造と化学反応の理論的研究

    研究キーワード: 擬縮退系、

    研究期間: 2008年4月

  • 研究テーマ: 相対論的電子構造理論

    研究キーワード: 相対論効果

    研究期間: 2003年4月

  • 研究テーマ: 分子および分子集合体の電子構造と化学反応の理論的研究

    研究キーワード: 理論化学、量子化学、電子構造論

    研究期間: 1992年4月

論文

  • 2‐Aryl‐3H‐1,3‐Benzazaphosphole Oxides: Synthesis, Optical Properties, and Excited State Intramolecular Proton Transfer

    Hiroaki Nakagomi, Nina Murayama, Rika Takegami, Kaori Fujii, Rio Kitakado, Yoshifumi Kimura, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Chemistry – A European Journal   2024年6月

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    掲載種別:研究論文(学術雑誌)  

    DOI: 10.1002/chem.202400807

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  • Response to “Comment on ‘Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory’” [J. Chem. Phys. 160, 187101 (2024)]

    Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    The Journal of Chemical Physics   2024年5月

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    掲載種別:研究論文(学術雑誌)  

    DOI: 10.1063/5.0189066

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  • Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory

    Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    Chemical Physics Letters   2024年4月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/j.cplett.2024.141146

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  • Generalized Foldy–Wouthuysen transformation for relativistic two‐component methods: Systematic analysis of two‐component Hamiltonians

    Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    Journal of Computational Chemistry   2024年4月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1002/jcc.27251

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  • Improved Synthesis of Free Bases of 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid for Conversion to Silicon(IV) Complexes

    Hiroya Suzuki, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Bulletin of the Chemical Society of Japan   2023年12月   ISSN:0009-2673

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    <jats:title>Abstract</jats:title>
    <jats:p>We report herein an improved method for the quantitative preparation of free bases of 5,10,15,20-tetraaryl-5,15-diazaporphyrinoid (TADAP) using Me3SiBr–MeOH to treat the corresponding zinc(II) complexes. Metallation of the free base with HSiCl3 followed by Si–X metathesis with SbF3 and redox reactions afforded difluorosilicon(IV) complexes of TADAP.</jats:p>

    DOI: 10.1093/bulcsj/uoad022

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  • Assessment of the Applicability of the LFC/3D-RISM-SCF Scheme for pKa Prediction in Methanol Solutions

    Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano

    Chemistry Letters   2023年12月   ISSN:0366-7022

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    <jats:title>Abstract</jats:title>
    <jats:p>The applicability of the linear fitting correction with the three-dimensional reference interaction-site model self-consistent field (LFC/3D-RISM-SCF) scheme, a pKa prediction scheme, for methanol solutions was investigated. The correlation between experimental and predicted pKa values of dissociative molecules with phenol, amine, and carboxyl derivatives was examined. The pKa values of the LFC/3D-RISM-SCF results showed a good linear correlation with the experimental pKa. This result demonstrates that the LFC/3D-RISM-SCF method can be applied to a variety of solvents other than water.</jats:p>

    DOI: 10.1093/chemle/upad009

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  • Synthesis, Structure, and Redox and Optical Properties of 5,10,15,20‐Tetraaryl‐5‐azaporphyrinium Salts 国際誌

    Yuta Kudoh, Emi Suzuki, Hikari Ochiai, Kakeru Ise, Yoshifumi Kimura, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Chemistry – A European Journal   e202302148   2023年9月   ISSN:0947-6539

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:Wiley  

    <jats:title>Abstract</jats:title><jats:p>The fundamental properties of azaporphyrins can be modulated over a wide range by changing the number of <jats:italic>meso</jats:italic>‐nitrogen atoms. Reported herein are the first examples of 5,10,15,20‐tetraaryl‐5‐azaporphyrinium (MTAMAP) salts, which were prepared via metal‐templated cyclization of the corresponding zinc(II) and copper(II) complexes of 10‐aryl‐1‐chloro‐19‐benzoyl‐5,15‐dimesityl‐10‐azabiladiene‐<jats:italic>ac</jats:italic>. The inclusion of one <jats:italic>meso</jats:italic>‐nitrogen atom in the 5,10,15,20‐tetraarylporphyrin skeleton considerably changes the redox and optical properties as well as the degree of aromaticity of the porphyrin ring. The present findings suggest that MTAMAP salts would be promising scaffolds for the development of new azaporphyrin‐based ionic fluorophores and photosensitizers.</jats:p>

    DOI: 10.1002/chem.202302148

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  • Selective molecular recognition of amino acids and their derivatives by cucurbiturils in aqueous solution: An MD/3D-RISM study

    Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, Norio Yoshida

    Journal of Molecular Liquids   386   122503 - 122503   2023年9月   ISSN:0167-7322

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:Elsevier {BV}  

    DOI: 10.1016/j.molliq.2023.122503

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  • Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory 国際誌

    Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    The Journal of Chemical Physics   159 ( 5 )   2023年8月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Theoretical discussions are given on issues in relativistic molecular orbital theory to which the quantum electrodynamics (QED) Hamiltonian is applied. First, several QED Hamiltonians previously proposed are sifted by the orbital rotation invariance, the charge conjugation and time reversal invariance, and the nonrelativistic limit. The discussion on orbital rotation invariance shows that orbitals giving a stationary point of total energy should be adopted for QED Hamiltonians that are not orbital rotation invariant. A new total energy expression is then proposed, in which a counter term corresponding to the energy of the polarized vacuum is subtracted from the total energy. This expression prevents the possibility of total energy divergence due to electron correlations, stemming from the fact that the QED Hamiltonian does not conserve the number of particles. Finally, based on the Hamiltonian and energy expression, the Dirac-Hartree-Fock (DHF) and electron correlation methods are reintroduced. The QED-based DHF equation is shown to give information on positrons from negative-energy orbitals while having the same form as the conventional DHF equation. Three electron correlation methods are derived: the QED-based configuration interactions and single- and multireference perturbation methods. Numerical calculations show that the total energy of the QED Hamiltonian indeed diverged and that the counter term is effective in avoiding the divergence. The relativistic molecular orbital theory presented in this article also provides a methodology for dealing with systems containing positrons based on the QED Hamiltonian.

    DOI: 10.1063/5.0145577

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  • Synthesis and optical properties of 3,5-bis(10-phenylanthracen-9-yl)benzene-appended porphyrins

    Akane Umemiya, Haruyuki Nakano, Nanami Iwaya, Tadaaki Ikoma, Yoshihiro Matano

    Journal of Porphyrins and Phthalocyanines   A - L   2023年6月   ISSN:1088-4246

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:World Scientific Pub Co Pte Ltd  

    <jats:p> Singlet–singlet and triplet-triplet energy-transfer processes between anthracenes and porphyrins have received considerable attention in materials chemistry. Herein, we report the first examples of 3,5-bis(10-phenylanthracen-9-yl)benzene-appended porphyrins (BPABPs) designed to study intramolecular energy transfer between two chromophores. The Curtius rearrangement of 3,5-bis(10-phenylanthracen-9-yl)benzoyl azide in the presence of the platinum(II) complex of 5,10,15-tris(3,5-di-tert-butylphenyl)-20-(3-hydroxyphenyl)porphyrin or its free base in toluene afforded the corresponding BPABP. Spectroscopy, cyclic voltammetry, and density functional theory calculations revealed that the anthracene and porphyrin [Formula: see text]-electron systems of the BPABPs are not conjugated and consequently do not affect each other’s absorption properties. In contrast, the BPABPs exhibited considerably different luminescence properties to those of phenyl 3,5-bis(10-phenylanthracen-9-yl)carbamate and 5,10,15-tris(3,5-di-tert-butylphenyl)-20-(3-methoxyphenyl)porphyrins; the anthracene units of the BPABPs show considerably quenched fluorescence compared to that of the reference anthracene, indicative of efficient intramolecular singlet–singlet energy transfer from the anthracene to the porphyrin unit. The phosphorescence quantum yield of the Pt complex of BPABP is comparable to that of the reference Pt-porphyrin, which suggests that intramolecular triplet-triplet energy transfer from the Pt-porphyrin to the anthracene unit is inefficient. The present findings improve our understanding of how structural factors and excited-state energy levels affect energy transfer and triplet-triplet annihilation upconversion processes of covalently linked bisanthracene-appended porphyrins. </jats:p>

    DOI: 10.1142/s1088424623500840

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  • Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree–Fock wave function to a chemical reaction

    K Kanemaru, Y Watanabe, N Yoshida, H Nakano

    IOP Conference Series: Materials Science and Engineering   1280 ( 1 )   012002 - 012002   2023年4月   ISSN:1757-8981

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    記述言語:その他   掲載種別:研究論文(学術雑誌)   出版者・発行元:{IOP} Publishing  

    <jats:title>Abstract</jats:title>
    <jats:p>The reference interaction site model self-consistent field (RISM-SCF) method is a combined method of the electronic structure theory of molecules and the integral equation theory of molecular liquids. The RISM-SCF method based on the Dirac-Hartree-Fock wave function, recently proposed, is applied to a chemical reaction, specifically, a Menshutkin reaction in aqueous solution. The Helmholtz energy profile along the reaction coordinate is calculated and the characteristics of the reaction are discussed based on energy component analysis.</jats:p>

    DOI: 10.1088/1757-899x/1280/1/012002

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  • Theoretical Analysis of the Role of Water in Ligand Binding to Cucurbit[n]uril of Different Sizes

    Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, Norio Yoshida

    The Journal of Physical Chemistry B   2023年4月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1021/acs.jpcb.3c00343

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  • Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model 査読

    Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

    Journal of Computational Chemistry   44 ( 1 )   5 - 14   2023年1月   ISSN:0192-8651 eISSN:1096-987X

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    記述言語:その他   掲載種別:研究論文(学術雑誌)   出版者・発行元:Wiley  

    DOI: 10.1002/jcc.27009

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    その他リンク: https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.27009

  • 9‐(Diphenylphosphoryl)‐10‐(phenylethynyl)anthracene Derivatives: Synthesis and Implications for the Substituent and Solvent Effects on the Light‐Emitting Properties 査読

    Nina Murayama, Joel Hao Jorolan, Mao Minoura, Haruyuki Nakano, Tadaaki Ikoma, Yoshihiro Matano

    ChemPhotoChem   6 ( 9 )   2022年9月   ISSN:2367-0932 eISSN:2367-0932

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    記述言語:その他   掲載種別:研究論文(学術雑誌)   出版者・発行元:Wiley  

    DOI: 10.1002/cptc.202200100

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    その他リンク: https://onlinelibrary.wiley.com/doi/full-xml/10.1002/cptc.202200100

  • Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory

    Norio Yoshida, Tsuyoshi Yamaguchi, Haruyuki Nakano

    Chemical Physics Letters   797   139579 - 139579   2022年6月   ISSN:0009-2614 eISSN:1873-4448

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:Elsevier {BV}  

    The three-dimensional reference interaction-site model self-consistent field (3D-RISM-SCF) theory is an electronic structure theory of solvated molecules, which can handle the electronic polarization of the solute molecule induced by the interaction with the solvent, whereas the electronic polarization of solvent molecules is ignored. Here, the solvent-polarizable model is implemented to take into account the electronic polarization of solvent molecules. It is applied to the water molecule in an aqueous solution and the p-nitroaniline molecule in an aqueous solution, and the effects of the solvent polarization on the properties of these solutes are demonstrated.

    DOI: 10.1016/j.cplett.2022.139579

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  • Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory

    Norio Yoshida, Yutaka Maruyama, Ayori Mitsutake, Akiyoshi Kuroda, Ryo Fujiki, Kodai Kanemaru, Daisuke Okamoto, Alexander E. Kobryn, Sergey Gusarov, Haruyuki Nakano

    Journal of Chemical Information and Modeling   62 ( 11 )   2889 - 2898   2022年6月   ISSN:1549-9596 eISSN:1549-960X

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    記述言語:その他   掲載種別:研究論文(学術雑誌)   出版者・発行元:American Chemical Society (ACS)  

    DOI: 10.1021/acs.jcim.2c00192

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  • Copper(II) Complexes of 10,20-Diaryl-5,15-diazaporphyrin: Alternative Synthesis, Excited State Dynamics, and Substituent Effect on the 1O2-Generation Efficiency

    Hikari Ochiai, Tomoaki Miura, Tadaaki Ikoma, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Bulletin of the Chemical Society of Japan   95 ( 3 )   427 - 432   2022年3月   ISSN:0009-2673 eISSN:1348-0634

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:The Chemical Society of Japan  

    The synthesis, excited state dynamics, and substituent effect on the 1O2-generation efficiency of several copper(II) complexes of 5,15-diazaporphyrin (CuDAPs) bearing peripheral substituents are reported. 10,20-Diaryl-CuDAPs were prepared via a new method consisting of metal-templated cyclization and N-dealkylation as key steps. The effect of the β-substituents on the optical and redox properties of CuDAP was stronger than that of the meso-aryl groups, which can be explained by considering the characteristics of the HOMO and LUMO of the DAP ring. The excited state dynamics and 1O2-generation efficiency of CuDAPs were studied using time-resolved spectroscopic techniques; the electronic effect of the meso-aryl groups on the triplet lifetime and 1O2-generation quantum yield was relatively weak, whereas that of the β-(1-pyrazolyl) groups was appreciable. The analysis of the temperature dependence of phosphorescence spectra of 10,20-bis(2,4,6-trimethylphenyl)-CuDAP allowed the energy gap between the excited trip-quartet and trip-doublet states to be determined. The relatively long triplet lifetimes of CuDAPs show their potential for future application as photosensitizers.

    DOI: 10.1246/bcsj.20220002

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  • Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models

    Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida

    J   4 ( 4 )   849 - 864   2021年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    <jats:p>The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significantly alters the physical properties of a compound itself, but also has a profound effect on the surrounding molecules. In this paper, we review our recent developments of the methods for predicting the Ka, the equilibrium constant for protonation reactions or acid dissociation reactions. The pKa, which is a logarithm of Ka, is proportional to the reaction Gibbs energy of the protonation reaction, and the reaction free energy can be determined by electronic structure calculations with solvation models. The charge of the compound changes before and after protonation; therefore, the solvent effect plays an important role in determining the reaction Gibbs energy. Here, we review two solvation models: the continuum model, and the integral equation theory of molecular liquids. Furthermore, the reaction Gibbs energy calculations for the protonation reactions require special attention to the handling of dissociated protons. An efficient method for handling the free energy of dissociated protons will also be reviewed.</jats:p>

    DOI: 10.3390/j4040058

  • Synthesis, Optical Properties, and Electrochemical Behavior of 5,10,15,20‐Tetraaryl‐5,15‐diazaporphyrin‐Amine Hybrids

    Yuna Satoh, Yutaro Fujita, Naoya Muramatsu, Ko Furukawa, Tadaaki Ikoma, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    ChemPlusChem   86 ( 10 )   1476 - 1486   2021年10月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    This work reports a series of covalently linked hybrids comprising 5,10,15,20-tetraaryl-5,15-diazaporphyrinoids (M-TADAP; M = Ni, Zn, Cu) and amines. M-TADAP-amine hybrids were prepared via the metal-templated cyclization of the corresponding metal(II)-dipyrrin complexes and redox reactions on the DAP unit. In the UV/vis/near-IR absorption spectra of the hybrids containing an 18π-electron DAP ring, broad charge-transfer bands were observed, reflecting the electron-donating property of the para-aminophenyl groups and the electron-accepting property of the 18π TADAP dication. The electrochemical behavior of the M-TADAP-amine hybrids was strongly dependent on the structure of the peripheral amine units. Further electrochemical oxidation of the hybrids bearing N-Ph groups conceivably generated amine-centered radicals, which sequentially underwent irreversible coupling to form benzidine-linked M-TADAP polymer films. The Ni-TADAP-benzidine polymer exhibited the electric conductivity of 2×10−3 S m−1.

    DOI: 10.1002/cplu.202100429

  • Cover Image

    Shoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, Norio Yoshida, Haruyuki Nakano

    Journal of Computational Chemistry   42 ( 8 )   2021年3月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1002/jcc.26502

  • A computational method to simulate global conformational changes of proteins induced by cosolvent

    Shoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, Norio Yoshida, Haruyuki Nakano

    Journal of Computational Chemistry   42 ( 8 )   552 - 563   2021年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    A computational method to investigate the global conformational change of a protein is proposed by combining the linear response path following (LRPF) method and three-dimensional reference interaction site model (3D-RISM) theory, which is referred to as the LRPF/3D-RISM method. The proposed method makes it possible to efficiently simulate protein conformational changes caused by either solutions of varying concentrations or the presence of cosolvent species by taking advantage of the LRPF and 3D-RISM. The proposed method is applied to the urea-induced denaturation of ubiquitin. The LRPF/3D-RISM trajectories successfully simulate the early stage of the denaturation process within the simulation time of 300 ns, whereas no significant structural change is observed even in the 1 μs standard MD simulation. The obtained LRPF/3D-RISM trajectories reproduce the mechanism of the urea denaturation of ubiquitin reported in previous studies, and demonstrate the high efficiency of the method.

    DOI: 10.1002/jcc.26481

  • Doubly Strapped Redox-Switchable 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids: Promising Platforms for the Evaluation of Paratropic and Diatropic Ring-Current Effects 査読

    Hikari Ochiai, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano

    The Journal of Organic Chemistry   86 ( 3 )   2283 - 2296   2021年2月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    This paper presents a novel series of chemically stable and redox-switchable 20π, 19π, and 18π5,10,15,20-tetraaryl-5,15-diazaporphyrinoids (TADAPs) that have two alkyl-chain straps above and below the diazaporphyrin ring. Three types of doubly strapped TADAPs were prepared as nickel(II) complexes using meso-N-(2,6-dihydroxyphenyl)-substituted TADAP and the corresponding aliphatic diacids as precursors. Theoretical calculations revealed that regardless of their oxidation states, all strapped TADAPs had essentially flat π-planes. It was found that the alkyl-chain straps slightly affected the optical and electrochemical properties of the DAP rings, particularly in the oxidized forms. 1H NMR spectroscopy was used to evaluate the antiaromatic character of the 20πTADAPs and the aromatic character of the 18πTADAP dications, and it was observed that they displayed paratropic and diatropic ring-current effects, respectively, on the chemical shifts of methylene protons in the spatially separated alkyl chains. The degree of shielding and deshielding depended on the position of the methylene units; it decreased with increase in separation from the π-plane and central axis of the porphyrin ring. The NMR experiments also revealed that the degree of the diatropic ring currents was clearly related to the π-electron density of the porphyrin ring; the ring-current effects decreased as the charge increased from 0 to +2. These findings are also qualitatively supported by the nucleus-independent chemical shifts.

    DOI: 10.1021/acs.joc.0c02433

  • Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method 査読

    Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    Chemical Physics Letters   762   138158 - 138158   2021年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Two-electron repulsion operator formulas for the second- and third-order Douglas–Kroll (DK2 and DK3) method were derived and implemented. The formulas were applied to helium-like ions with Z = 10, 20, …, 130, and to rare gas atoms. The energies obtained for the DK2 and DK3 two-electron operators showed differences from the four-component method that were one order of magnitude smaller than those of the nonrelativistic and DK1 two-electron operators. Approximation formulas for the small component-type two-electron integrals were also derived; they were applied to the helium-like ions with Z = 80 and 130 and were numerically confirmed to reproduce unapproximated values very accurately.

    DOI: 10.1016/j.cplett.2020.138158

  • Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of a transition metal aqua complex

    C. Yang, Y. Watanabe, N. Yoshida, H. Nakano

    IOP Conference Series: Materials Science and Engineering   773 ( 1 )   2020年3月

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    記述言語:その他   掲載種別:研究論文(その他学術会議資料等)  

    The applicability of density functional theory (DFT) and wave function theory combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of transition metal aqua complexes was examined using [Cr(H O) ] in aqueous solution as an example. DFTs with hybrid functionals, multiconfigurational self-consistent field followed by perturbation theory, and coupled-cluster singles and doubles (CCSD) followed by the equation of motion CCSD, gave reasonable d-d transition energies. 2 6 3+

    DOI: 10.1088/1757-899X/773/1/012061

  • Synthesis and optical, magnetic, and electrochemical properties of 5,10,15,20-tetraaryl-5,15-diazaporphyrin — tertiary amine conjugates

    Keisuke Sudoh, Yuna Satoh, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano

    Journal of Porphyrins and Phthalocyanines   24 ( 01n03 )   286 - 297   2020年1月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    We report on the synthesis and optical, magnetic, and electrochemical properties of nickel(II) and copper(II) complexes of 5,10,15,20-tetraaryl-5,15-diazaporphyrin–tertiary amine (TADAP–TA) conjugates. Metal-templated cyclization reactions of 9-(4-(dimethylamino)phenyl)amino-1-chloro-5-mesityldipyrrin and 9-(4-(diphenylamino)phenyl)amino-1-chloro-5-mesityldipyrrin (mesityl = 2,4,6-trimethylphenyl) with nickel(II) or copper(II) acetate afforded the corresponding metal(II) complexes of TADAP–TA. The 20[Formula: see text], 19[Formula: see text], and 18[Formula: see text] oxidation states of the DAP ring in the TADAP – TAs were reversibly interconvertible by redox reactions. NMR spectroscopy of the 20[Formula: see text] and 18[Formula: see text] Ni-TADAP – TAs revealed their antiaromatic and aromatic characters, respectively, whereas electron paramagnetic resonance spectroscopy of the 19[Formula: see text] Ni-TADAP–TAs showed effective delocalization of an unshared electron spin in the DAP ring. The interconversion between the three oxidation states of TADAP – TAs also caused a distinct change in the optical properties of the DAP [Formula: see text]-electron system. Notably, all the 18[Formula: see text] dications exhibited weak and broad absorption bands in the near infrared region owing to the charge-transfer from the peripheral tertiary amine units (donor) to the cationic DAP center (acceptor). Cyclic voltammetry of TADAP – TAs exhibited the reversible 20[Formula: see text]/19[Formula: see text] and 19[Formula: see text]/18[Formula: see text] redox couples and the irreversible amine oxidation at the periphery. The electrochemical oxidation of the Ni-TADAP–triphenylamine conjugate generated reactive ammoniumyl radicals, which underwent intermolecular coupling to form a polymer of TADAP–TA on the electrode surface.

    DOI: 10.1142/s1088424619500822

  • Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study 査読

    Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Akira Nakayama, Haruyuki Nakano, Saree Phongphanphanee

    Physical Chemistry Chemical Physics   21 ( 40 )   22569 - 22576   2019年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Ferric hexacyanoferrate (FeHCF) or Prussian blue (PB) exhibits selective alkali ion adsorption and has great potential for use in various applications. In the present work, alkali ion (Li , Na , K , and Cs ) and water configurations in defective PB (d-PB) were studied by using the statistical mechanics of molecular liquids. The three-dimensional (3D) distribution functions of the ions and water were determined by solving the 3D-reference interaction site model (RISM) equation of systems of a unit lattice of d-PB in electrolyte solutions, i.e., LiCl, NaCl, KCl, and CsCl. The results show the difference in the ion-water configurations and distributions between small (Li and Na ) and large ions (K and Cs ). The adsorption sites of Li and Na are located off-center and lie on the diagonal axis. By contrast, the larger ions, K and Cs , are adsorbed at the center of the unit cell. The degree of dehydration due to the adsorption of alkali ions indicates that there was no water exchange during Li and Na adsorption, whereas two and three water molecules were removed after adsorption of K or Cs in the unit cell. + + + + + + + + + + + + + + + +

    DOI: 10.1039/C9CP04355A

  • Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes 査読

    Daisuke Okamoto, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

    Chemical Physics Letters   730   179 - 185   2019年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The state-averaged multiconfiguration self-consistent field (MCSCF) method was implemented to the reference interaction site model and three-dimensional reference interaction site model (RISM and 3D-RISM) SCF schemes, where the electronic structures of multiple states and solvation structure are determined simultaneously by the state-averaged MCSCF method and state-specific RISM-SCF/3D-RISM-SCF scheme, respectively, in a single calculation. The method was applied to the potential energy curves of the low-lying states of NaCl in aqueous solution and solvation shifts of the excitation energy of formaldehyde and p-nitroaniline. The results showed good agreement with those of the state-specific MCSCF and/or experiments.

    DOI: 10.1016/j.cplett.2019.05.051

  • Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory

    Shoichi Tanimoto, Norio Yoshida, Tsuyoshi Yamaguchi, Seiichiro L. Ten-no, Haruyuki Nakano

    Journal of Chemical Information and Modeling   59 ( 9 )   3770 - 3781   2019年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The effect of molecular orientational correlations on the solvation free energy (SFE) of one-dimensional and three-dimensional reference interaction site models (1D- and 3D-RISM) is investigated. The repulsive bridge correction (RBC) and the partial wave (PW) expansion are representative approaches for accounting for the orientational correlation partially lacking in original 1D- and 3D-RISM. The SFEs of 1D- and 3D-RISM for a set of small organic molecules are compared with the simulation results. Accordingly, the SFE expressions, based on RBC and PW, provide more accurate results than those of the uncorrected HNC or KH SFE expressions, which indicates that accounting for molecular orientational dependencies significantly contributes to the improvement of the SFE. The SFE component analysis indicates that the nonpolar component mainly contributes to the correction. The dependence of the error in the RISM SFE on the number of solute sites is examined. In addition, we discuss the differences between 1D- and 3D-RISM through the effect of these corrections.

    DOI: 10.1021/acs.jcim.9b00330

  • Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution 査読

    Chen Yang, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

    The Journal of Physical Chemistry A   123 ( 15 )   3344 - 3354   2019年4月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution
    The molecular and solvation structures of the hydrated Cu ions and their excitation spectra were investigated using the Kohn-Sham density functional theory (DFT) and the three-dimensional reference interaction site model (3D-RISM) self-consistent field method. Five stable geometrical structures were found to exist in aqueous solution: the distorted octahedral [Cu(H O) ] in C and D symmetries, the square pyramidal and trigonal bipyramidal [Cu(H O) ] , and the square planar [Cu(H O) ] . The distorted octahedral structure in the C symmetry is preferred in [Cu(H O) ] , and the square pyramidal and trigonal bipyramidal [Cu(H O) ] show almost the same stability. Among these geometries, the six-coordinate complex [Cu(H O) ] in the C symmetry had the lowest Helmholtz energy. [Cu(H O) ] had a distorted octahedral structure, that is, two long axial bonds and four short equatorial bonds. The spatial and radial distribution function analyses for [Cu(H O) ] and [Cu(H O) ] showed that [Cu(H O) ] and [Cu(H O) ] had one and two solvent water molecules that constituted a distorted octahedron with ligand water distribution. The coordination numbers (CNs) derived from the distribution functions were 5.2-5.4 for [Cu(H O) ] and 5.3 for [Cu(H O) ] . These results indicated that the Cu ion in an aqueous solution had 5-6 coordination water molecules in the first hydration shell and some structures with different CNs may interchange in the solution. The excitation energies and electronic configurations of low-lying d-d excited states were calculated using the time-dependent DFT with the electric field generated by 3D-RISM. The orbital energies and electronic configurations were in a similar picture to those of the classical crystal field theory because of the highly symmetrical features of all structures. In [Cu(H O) ] , the degeneracies of orbitals were resolved, whereas in [Cu(H O) ] and [Cu(H O) ] , weak and strong quasi-degeneracies remained. As a result, only the four-coordinate complex generated third and fourth excited states, whereas in other complexes, there were no obvious characters of degeneracies. The resulting excitation energies were in good agreement with the absorption spectra. 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2+ 2 6 i 2h 2 5 2 4 i 2 6 2 5 2 6 i 2 6 2 5 2 4 2 5 2 4 2 5 2 4 2 6 2 5 2 4

    DOI: 10.1021/acs.jpca.9b01364

  • Synthesis of Redox-switchable 5,15-Dialkyl-10,20-diaryl-5,15-diazaporphyrins and Diversification of their N-Alkyl Groups 査読

    Mai Mutoh, Keisuke Sudoh, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Asian Journal of Organic Chemistry   8 ( 3 )   352 - 355   2019年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Nickel(II) and copper(II) complexes of redox-switchable 20π, 19π, and 18π 5,15-dialkyl-10,20-diaryl-5,15-diazaporphyrins were prepared through a metal-templated cyclization method. Furthermore, the terminal silyloxy groups in the peripheral N-alkyl chains were transformed into hydroxy groups by deprotection. It is worth noting that redox reactions between the 19π and 18π systems bearing hydroxy groups caused a change in the water solubility of the diazaporphyrin chromophore.

    DOI: 10.1002/ajoc.201900085

  • Synthesis and properties of redox-switchable zinc complexes of 10,15,20-triaryl-15-aza-5-oxaporphyrin 査読

    Keisuke Sudoh, Ko Furukawa, Haruyuki Nakano, Soji Shimizu, Yoshihiro Matano

    Heteroatom Chemistry   29 ( 5-6 )   e21456   2018年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The synthesis, aromaticity, and optical and electrochemical properties of zinc(II) complexes of 10,15,20-triaryl-15-aza-5-oxaporphyrin (TriAAOP) were investigated. Metal-templated cyclization of a zinc(II) 1,19-dichloro-5,10,15-triaryl-10-azatetrapyrrin complex with an oxygen source afforded 20π TriAAOP in the neutral form. Oxidation of 20π TriAAOP with silver (I) hexafluorophosphate generated the 19π radical cation or 18π dication depending on the content of oxidant used. The interconversion between the three oxidation states (18π, 19π, and 20π) resulted in distinct changes in the aromaticity and optical properties of the 15-aza-5-oxaporphyrin π-system. Nuclear magnetic resonance spectroscopy of 20π TriAAOP revealed its antiaromatic character, whereas that of the 18π TriAAOP dication showed its aromatic character. The combined effect of the two meso-heteroatoms was directly reflected in the redox properties of the porphyrin ring; TriAAOP was reduced more easily and more difficult to oxidize than the zinc(II) complex of 5,10,15,20-tetraaryl-5,15-diaz-aporphyrin (TADAP). In the ultraviolet-visible-near–infrared spectra of the materials, the lowest-energy electronic excitations of the 19π and 18π TriAAOP derivatives were considerably red-shifted compared with those of the isoelectronic TADAP derivatives. Based on the results of density functional theory calculations, it was concluded that the observed differences between TriAAOP and TADAP would arise from the high electronegativity of oxygen; specific frontier orbitals of the TriAAOP π-systems were energetically stabilized relative to those of the TADAP π-system. The present findings corroborate that the meso-modification of a porphyrin rings with different kinds of heteroatoms is a promising strategy to fine tune their light-response properties that are switchable by reversible single electron transfer processes.

    DOI: 10.1002/hc.21456

  • β-Functionalization of 5,15-Diazaporphyrins with Phosphorus, Oxygen, and Sulfur-Containing Substituents 査読

    Takuma Sugai, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Bulletin of the Chemical Society of Japan   91 ( 8 )   1264 - 1266   2018年8月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1246/bcsj.20180123

  • A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme 査読

    Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano

    Physical Chemistry Chemical Physics   20 ( 43 )   27272 - 27279   2018年8月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    A scheme for quantitatively computing the acid dissociation constant, pK , of hydrated molecules is proposed. It is based on the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory coupled with the linear fitting correction (LFC) scheme. In LFC/3D-RISM-SCF, pK values of target molecules are evaluated using the Gibbs energy difference between the protonated and unprotonated states calculated by 3D-RISM-SCF and the parameters fitted by the LFC scheme to the experimental values of training set systems. The pK values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data. a a a

    DOI: 10.1039/C8CP04354J

  • A computational scheme of pK values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme 査読

    Fujiki, Ryo, Kasai, Yukako, Seno, Yuki, Matsui, Toru, Shigeta, Yasuteru, Yoshida, Norio, Nakano, Haruyuki

    Physical chemistry chemical physics : PCCP   20 ( 43 )   27272 - 27279   2018年8月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    A scheme for quantitatively computing the acid dissociation constant, pKa, of hydrated molecules is proposed. It is based on the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory coupled with the linear fitting correction (LFC) scheme. In LFC/3D-RISM-SCF, pKa values of target molecules are evaluated using the Gibbs energy difference between the protonated and unprotonated states calculated by 3D-RISM-SCF and the parameters fitted by the LFC scheme to the experimental values of training set systems. The pKa values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data.

    DOI: 10.1039/c8cp04354j

  • Redox switchable 19 π and 18 π 5,10,20-triaryl-5,15-diazaporphyrinoid-nickel(II) complexes

    Keisuke Sudoh, Takuroh Hatakeyama, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano

    Journal of Porphyrins and Phthalocyanines   22 ( 7 )   542 - 551   2018年7月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The synthesis and optical, electrochemical, and magnetic properties of nickel(II) complexes of 5,10,20-triaryl-5,15-diazaporphyrin (TriADAP) are reported. Metal-templated cyclization of unsymmetrically substituted nickel(II)-bis(1-amino-9-chloro-5-mesityldipyrrin; mesityl = 2,4,6-trimethylphenyl) complexes afforded the corresponding TriADAPs or 5-aryl-15-benzyl-10,20-dimesityl-5,15-diazaporphyrin, depending on the combination of base and solvent. The latter macrocycle was converted to TriADAP by deprotection of the N-benzyl group through Pd/C-promoted hydrogenation. TriADAPs were isolated in both 18π (cation) and 19π (neutral) forms. The interconversion between these two oxidation states resulted in a distinct change in the optical properties of the DAP π-system. NMR spectroscopy of the 18π TriADAP cations showed that they had aromatic character, whereas EPR spectroscopy of the 19π TriADAP showed a highly delocalized electron spin of the π-radical. The para substituents of the N-aryl groups of TriADAPs had a small but distinct impact on their HOMO and LUMO energies. The change in the net charge of one electron was directly reflected in the redox properties of the DAP ring; TriADAP was more easily reduced and less easily oxidized than DAP. The difference in the net charge was also reflected by the shielding of the pyrrolic β-protons observed in the 1H NMR spectra. The present results confirm that TriADAP is a highly promising framework for constructing a new class of azaporphyrin-based materials with 18π-19π redox-switchable optical and magnetic properties.

    DOI: 10.1142/S1088424618500529

  • Direct and Regioselective Amination of β‐Unsubstituted 5,15‐Diazaporphyrins with Amines: A Convenient Route to Near‐Infrared‐Responsive Diazaporphyrin Sensitizers

    Satoshi Omomo, Takuma Sugai, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Angewandte Chemie   130 ( 14 )   3859 - 3862   2018年3月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1002/ange.201800471

  • Direct and Regioselective Amination of β-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers 査読

    Satoshi Omomo, Takuma Sugai, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Angewandte Chemie International Edition   57 ( 14 )   3797 - 3800   2018年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Direct and Regioselective Amination of β-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers
    We have established a convenient method for the base-promoted direct amination of β-unsubstituted 5,15-diazaporphyrins (DAPs) with secondary and primary amines to produce 3,7,13,17-tetraamino- and 3-amino-DAPs, respectively, regioselectively. The amino groups attached at the periphery cause significant red shifts of the absorption bands as a result of their perturbation of the HOMO and/or LUMO in the DAP π-system. The palladium complex of a 3,7,13,17-tetrakis(diphenylamino)-DAP generated singlet oxygen in high yield under irradiation with near-infrared light.

    DOI: 10.1002/anie.201800471

  • Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox-Switchable 20π, 19π, and 18π 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids 査読

    Keisuke Sudoh, Takaharu Satoh, Toru Amaya, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano

    Chemistry-A European Journal   23 ( 64 )   16364 - 16373   2017年11月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox‐Switchable 20π, 19π, and 18π 5,10,15,20‐Tetraaryl‐5,15‐diazaporphyrinoids
    In spite of significant advances in redox-active porphyrin-based materials and catalysts, little attention has been paid to 20π and 19π porphyrins because of their instability in air. Here we report the meso-modification of 5,10,15,20-tetraarylporphyrin with two nitrogen atoms, which led to redox-switchable 20π, 19π, and 18π 5,10,15,20-tetraaryl-5,15-diazaporphyrinoids (TADAPs). Three kinds of metal(II) complexes and free bases of TADAP were prepared by the metal-templated annulation of the corresponding metal-bis(dipyrrin) complexes. The inductive and resonance effects of the meso-nitrogen atoms on the aromatic, optical, electrochemical, and magnetic properties of the entire TADAP π-systems were assessed by using various spectroscopic measurements and density functional theory calculations. The aromaticity and π–π* electronic transition energies of the TADAPs varied considerably, and were shown to be dependent on the oxidation states of the π-systems. In contrast to the isoelectronic 5,10,15,20-tetraarylporphyrin derivatives, the 20π and 19π TADAPs were chemically stable under air. In particular, the 19π TADAP radical cations were extremely stable towards dioxygen, moisture, and silica gel. This reflected the low-lying singly occupied molecular orbitals of their π-systems and the efficient delocalization of their unshared electron spin. The capability of MgTADAP to catalyze aerobic biaryl formation from aryl Grignard reagents was demonstrated, which presumably involved a 19π/20π redox cycle.

    DOI: 10.1002/chem.201703664

  • Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures 査読

    Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano

    Journal of Computational Chemistry   38 ( 28 )   2411 - 2419   2017年10月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The excitation energy of Brooker's merocyanine in water–methanol mixtures shows nonlinear behavior with respect to the mole fraction of methanol, and it was suggested that this behavior is related to preferential solvation by methanol. We investigated the origin of this behavior and its relation to preferential solvation using the three-dimensional reference interaction site model self-consistent field method and time-dependent density functional theory. The calculated excitation energies were in good agreement with the experimental behavior. Analysis of the coordination numbers revealed preferential solvation by methanol. The free energy component analysis implied that solvent reorganization and solvation entropy drive the preferential solvation by methanol, while the direct solute–solvent interaction promotes solvation by water. The difference in the preferential solvation effect on the ground and excited states causes the nonlinear excitation energy shift. © 2017 Wiley Periodicals, Inc.

    DOI: 10.1002/jcc.24902

  • Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study 査読

    Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Haruyuki Nakano, Saree Phongphanphanee

    Chemical Physics Letters   684   117 - 125   2017年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The specific adsorption of alkali ions, Li , Na , K , and Cs , in electrolyte solutions on Prussian blue (PB) is investigated by using the three-dimensional (3D) reference interaction site-model (RISM) theory. The results from 3D-RISM show dramatically different adsorption sites between large ions (K and Cs ) and small ions (Li and Na ). The small ions are adsorbed at the channel entrance sites without the water–ion exchange mechanism. In contrast, the large ions are adsorbed in PB by the water–ion exchange mechanism, and the adsorption site of large ions is located at the center of the cage or at the interstitial site. + + + + + + + +

    DOI: 10.1016/j.cplett.2017.06.053

  • Back Cover: Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties (ChemPlusChem 5/2017) 査読

    Satoshi Omomo, Yukihiro Tsuji, Kenichi Sugiura, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori, Yoshihiro Matano

    ChemPlusChem   82 ( 5 )   695 - 704   2017年5月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Back Cover: Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties (ChemPlusChem 5/2017)
    The first examples of unsymmetrical -substituted donor--acceptor (D--A)-type 5,15-diazaporphyrin (DAP) sensitizers with both p-aminophenyl and p-carboxyphenyl groups at their peripheral 3-, 7-, 13-, and/or 17-positions have been synthesized for use in dye-sensitized solar cells (DSSCs). UV/Vis absorption and emission spectroscopy, electrochemical measurements, and DFT calculations revealed that these D--A dyes exhibit high light-harvesting properties over the whole visible range because of the intrinsic charge-transfer character of their electronic transitions. The cell performances of TiO2-based DSSCs fabricated with the newly prepared DAP derivatives were evaluated under standard AM1.5 conditions. Among the four dyes examined, 13,17-bis(p-carboxyphenyl)-3,7-bis[p-(N,N-dimethylamino)phenyl]-DAP showed the highest power conversion efficiency (2.0%), which was 20times larger than that obtained with 3-(p-carboxyphenyl)-DAP. These results show that the DAP chromophore could be used as the electron-accepting unit in various types of functional dyes.

    DOI: 10.1002/cplu.201700119

  • Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties 査読

    Satoshi Omomo, Yukihiro Tsuji, Kenichi Sugiura, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori, Yoshihiro Matano

    ChemPlusChem   82 ( 5 )   695 - 704   2017年5月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Unsymmetrically Substituted Donor-π-Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties
    The first examples of unsymmetrical β-substituted donor–π–acceptor (D–π–A)-type 5,15-diazaporphyrin (DAP) sensitizers with both p-aminophenyl and p-carboxyphenyl groups at their peripheral 3-, 7-, 13-, and/or 17-positions have been synthesized for use in dye-sensitized solar cells (DSSCs). UV/Vis absorption and emission spectroscopy, electrochemical measurements, and DFT calculations revealed that these D–π–A dyes exhibit high light-harvesting properties over the whole visible range because of the intrinsic charge-transfer character of their electronic transitions. The cell performances of TiO -based DSSCs fabricated with the newly prepared DAP derivatives were evaluated under standard AM1.5 conditions. Among the four dyes examined, 13,17-bis(p-carboxyphenyl)-3,7-bis[p-(N,N-dimethylamino)phenyl]-DAP showed the highest power conversion efficiency (2.0 %), which was 20 times larger than that obtained with 3-(p-carboxyphenyl)-DAP. These results show that the DAP chromophore could be used as the electron-accepting π unit in various types of functional dyes. 2

    DOI: 10.1002/cplu.201700051

  • Nitrogen-Bridged Metallodiazaporphyrin Dimers: Synergistic Effects of Nitrogen Bridges and meso -Nitrogen Atoms on Structure and Properties 査読

    Masahiro Kawamata, Takuma Sugai, Mao Minoura, Yasuhisa Maruyama, Ko Furukawa, Cole Holstrom, Victor N. Nemykin, Haruyuki Nakano, Yoshihiro Matano

    Chemistry - An Asian Journal   12 ( 7 )   816 - 821   2017年4月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    NH-bridged and pyrazine-fused metallodiazaporphyrin dimers have been prepared from nickel(II) and copper(II) complexes of 3-amino-5,15-diazaporphyrin by Pd-catalyzed C−N cross-coupling and oxidative dimerization reactions, respectively. The synergistic effects of the nitrogen bridges and meso-nitrogen atoms play major roles in enhancing the light-harvesting properties and delocalization of an electron spin over the entire π-skeletons of the metallodiazaporphyrin dimers.

    DOI: 10.1002/asia.201700204

  • The ion dependence of carbohydrate binding of CBM36: An MD and 3D-RISM study 査読

    Tanimoto, S., Higashi, M., Yoshida, N., Nakano, H.

    Journal of Physics Condensed Matter   28 ( 34 )   344005 - 344005   2016年9月

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    DOI: 10.1088/0953-8984/28/34/344005

  • Theoretical analysis of complex formation of p-carboxybenzeneboronic acid with a monosaccharide 査読

    Seno, Y., Yoshida, N., Nakano, H.

    Journal of Molecular Liquids   217   93 - 98   2016年5月

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    DOI: 10.1016/j.molliq.2015.12.063

  • Redox-switchable 20π-, 19π-, and 18π-electron 5,10,15,20-tetraaryl-5,15-diazaporphyrinoid nickel(II) complexes 査読

    Satoh, T., Minoura, M., Nakano, H., Furukawa, K., Matano, Y.

    Angewandte Chemie - International Edition   55 ( 6 )   2235 - 2238   2016年2月

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    DOI: 10.1002/anie.201510734

  • Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine 査読

    Tanaka, Y., Yoshida, N., Nakano, H.

    Journal of Computational Chemistry   36 ( 22 )   1655 - 1663   2015年8月

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    DOI: 10.1002/jcc.23980

  • Comparison of electronic effects of β-aryl substituents on optical and electrochemical properties of 5,15-diazaporphyrin π-systems 査読

    Satoshi Omomo, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano

    Journal of Porphyrins and Phthalocyanines   19 ( 06 )   775 - 785   2015年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The syntheses and optical/electrochemical properties of 3-aryl-10,20-dimesityl-5,15-diazaporphyrin-metal complexes (MDAPs; mesityl = 2,4,6-trimethylphenyl; M = Ni , Zn ) are reported. Treatment of 3-bromo-MDAPs with arylboronic acids in the presence of a Pd catalyst and a bulky phosphine ligand in a dioxane-water mixed solvent afforded the corresponding 3-aryl-MDAPs in moderate to good yields. X-ray crystallographic analysis of p- EtO 2 CC 6 H 4- NiDAP showed that the β-aryl group was tilted toward the NiDAP ring, with a dihedral angle of 21.7°. In the UV-visible absorption spectra, all the Ar-MDAPs showed intense Q-bands attributable to HOMO-to-LUMO transitions. The para substituents were found to influence the HOMO energies, which eventually resulted in fine tuning of the HOMO–LUMO gaps of the diazaporphyrin chromophores. It is worth noting that the p- Ph 2 NC 6 H 4- ZnDAP showed broad absorption and emission bands in the visible-near-infrared regions. The large Stokes shifts and their linear solvation energy relationships vs. orientation polarizability show that this Ph 2 N -substituted derivative has intrinsically high charge transfer from the triphenylamine (donor) to the ZnDAP (acceptor) unit. These experimental observations were supported by theoretical calculations for model Ar-ZnDAP compounds. These results confirm that the introduction of a highly electron-donating aryl group at the peripheral β-carbon is a promising strategy for enhancing the light-harvesting and light-emitting abilities of diazaporphyrin-based π-systems in the visible-near-infrared regions.

    DOI: 10.1142/s1088424615500509

  • Synthesis and Photophysical Properties of Two Diazaporphyrin–Porphyrin Hetero Dimers in Polar and Non-Polar Solutions 査読

    Fawzi Abou-Chahine, Daisuke Fujii, Hiroshi Imahori, Haruyuki Nakano, Nikolai V. Tkachenko, Yoshihiro Matano, Helge Lemmetyinen

    The Journal of Physical Chemistry B   119 ( 24 )   7328 - 7337   2015年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Synthesis and Photophysical Properties of Two Diazaporphyrin-Porphyrin Hetero Dimers in Polar and Nonpolar Solutions
    Two diazaporphyrin (DAP)-porphyrin hetero dimers, in beta-meso and beta-beta configurations, were prepared to study their photoinduced intramolecular electron transfer properties. The two meso nitrogen atoms in the porphyrin ring of DAP change its redox potential, making DAP more easily reduced, compared to its porphyrin counterpart. A charge-transfer from porphyrin to DAP in both hetero dimers was verified by versatile optical spectroscopic methods. The steady-state fluorescence spectra indicated an efficient intramolecular exciplex formation for both dimers. For the beta-meso dimer, ultrafast time-resolved spectroscopic methods revealed the subpicosecond formation of two types of primary short-living (1-18 ps) intramolecular exciplexes, which relaxed in toluene to form a long-living final exciplex (1.4 ns) followed by a longer-living charge transfer complex (>5 ns). However, in benzonitrile, the lifetime of the final exciplex was longer (660 ps) as was that of the charge transfer complex (180 ps). The beta-beta analogue formed similar short-living exciplexes in both solvents, but the final exciplex and the charge transfer state had significantly shorter lifetimes. The electrochemical redox potential measurements and density functional theory calculations supported the proposed mechanism.

    DOI: 10.1021/jp510903a

  • Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water-acetonitrile mixture 査読

    Kasai, Y., Yoshida, N., Nakano, H.

    Journal of Chemical Physics   142 ( 20 )   204103 - 204103   2015年5月

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    DOI: 10.1063/1.4921432

  • Correction: 9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals

    Tatsuya Aotake, Mitsuharu Suzuki, Naoki Aratani, Junpei Yuasa, Daiki Kuzuhara, Hironobu Hayashi, Haruyuki Nakano, Tsuyoshi Kawai, Jishan Wu, Hiroko Yamada

    Chemical Communications   51 ( 24 )   5124 - 5124   2015年3月

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    <p>Correction for ‘9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals’ by Tatsuya Aotake et al., Chem. Commun., 2015, DOI: 10.1039/c4cc10104a.</p>

    DOI: 10.1039/c5cc90112j

  • 液体の積分方程式を用いたタンパク質中アミノ酸のpKa予測手法の開発

    笠井, 友佳子, 吉田, 紀生, 松井, 亨, 重田, 育照, 中野, 晴之

    日本物理学会講演概要集   70 ( 1 )   3238 - 3238   2015年3月

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    記述言語:日本語   掲載種別:研究論文(学術雑誌)  

    21aAF-5 Theoretical prediction of pKa values of amino acids using 3D-RISM-SCF

    DOI: 10.11316/jpsgaiyo.70.1.0_3238

  • 9,9′-Anthryl-anthroxyl radicals: Strategic stabilization of highly reactive phenoxyl radicals

    Aotake, T., Suzuki, M., Aratani, N., Yuasa, J., Kuzuhara, D., Hayashi, H., Nakano, H., Kawai, T., Wu, J., Yamada, H.

    Chemical Communications   51 ( 31 )   6734 - 6737   2015年2月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Stable 9,9'-anthryl-anthroxyl radicals were synthesized and isolated, and the structures were fully characterized by single crystal X-ray diffraction analysis and ESR measurement. The resonance structure and steric protection of the peripheral positions and the most reactive 9-position of anthracene prolong the half-life of the radical in solution to 11 days.

    DOI: 10.1039/c4cc10104a

  • Optical, electrochemical, and magnetic properties of pyrrole- and thiophene-bridged 5,15-diazaporphyrin dimers 査読

    Omomo, S., Maruyama, Y., Furukawa, K., Furuyama, T., Nakano, H., Kobayashi, N., Matano, Y.

    Chemistry (Weinheim an der Bergstrasse, Germany)   21 ( 5 )   2003 - 2010   2015年1月

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    DOI: 10.1002/chem.201405482

  • Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in aqueous NaCl solution

    Kasai, Y., Yoshida, N., Nakano, H.

    Journal of Molecular Liquids   200 ( PA )   32 - 37   2014年12月

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    DOI: 10.1016/j.molliq.2014.02.013

  • N,S,P-hybrid donor-π-acceptor organic dyes for dye-sensitized solar cell: Synthesis, optical properties, and photovoltaic performances

    Matano, Y., Hayashi, Y., Nakano, H., Imahori, H.

    Heteroatom Chemistry   25 ( 6 )   533 - 547   2014年11月

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    DOI: 10.1002/hc.21188

  • Covalently linked 5,15-diazaporphyrin dimers: Promising scaffolds for a highly conjugated azaporphyrin π system

    Matano, Y., Fujii, D., Shibano, T., Furukawa, K., Higashino, T., Nakano, H., Imahori, H.

    Chemistry - A European Journal   20 ( 12 )   3342 - 3349   2014年3月

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    DOI: 10.1002/chem.201304626

  • Synthesis and photoreactivity of α-diketone-type precursors of acenes and their use in organic-device fabrication

    Mitsuharu Suzuki, Tatsuya Aotake, Yuji Yamaguchi, Nao Noguchi, Haruyuki Nakano, Ken-ichi Nakayama, Hiroko Yamada

    Journal of Photochemistry and Photobiology C: Photochemistry Reviews   18   50 - 70   2014年3月

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    DOI: 10.1016/j.jphotochemrev.2013.10.003

  • Solvent effect on excited states of merocyanines: A theoretical study using the RISM-SCF method

    Tanaka, Y., Yoshida, N., Nakano, H.

    Chemical Physics Letters   583   69 - 73   2013年9月

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    DOI: 10.1016/j.cplett.2013.08.004

  • Three-dimensional reference interaction site model self-consistent field study of the electronic structure of [Cr(H<inf>2</inf>O)<inf>6</inf>] 3+ in aqueous solution

    Fujishige, S., Kawashima, Y., Yoshida, N., Nakano, H.

    Journal of Physical Chemistry A   117 ( 34 )   8314 - 8322   2013年8月

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    DOI: 10.1021/jp405876g

  • Free base and metal complexes of 5,15-diaza-10,20-dimesitylporphyrins: Synthesis, structures, optical and electrochemical properties, and aromaticities

    Matano, Y., Shibano, T., Nakano, H., Kimura, Y., Imahori, H.

    Inorganic Chemistry   51 ( 23 )   12879 - 12890   2012年12月

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    DOI: 10.1021/ic301835c

  • Retro-Diels-Alder approach to the synthesis of π-expanded azuliporphyrins and their porphyrinoid aromaticity

    Okujima, T., Kikkawa, T., Nakano, H., Kubota, H., Fukugami, N., Ono, N., Yamada, H., Uno, H.

    Chemistry - A European Journal   18 ( 40 )   12854 - 12863   2012年10月

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    DOI: 10.1002/chem.201201399

  • Nickel(II) and copper(II) complexes of β-unsubstituted 5,15-diazaporphyrins and pyridazine-fused diazacorrinoids: Metal-template syntheses and peripheral functionalizations

    Matano, Y., Shibano, T., Nakano, H., Imahori, H.

    Chemistry - A European Journal   18 ( 20 )   6208 - 6216   2012年5月

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    DOI: 10.1002/chem.201200463

  • Solvent effect on the fluorescence spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study

    Kawashima, Y., Yamamoto, S., Sakata, T., Nakano, H., Nishiyama, K., Akiyama, R.

    Journal of the Physical Society of Japan   81 ( SUPPL. A )   SA024 - SA024   2012年1月

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    DOI: 10.1143/jpsjs.81sa.sa024

  • A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: Implementation for electronic excited states 査読

    Kawashima, Y., Nakano, H., Jung, J., Ten-Nod, S.

    Physical Chemistry Chemical Physics   13 ( 24 )   11731 - 11738   2011年5月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The generalized hybrid orbital (GHO) method is implemented at the second-order approximate coupled cluster singles and doubles (CC2) level for quantum mechanical (QM)/molecular mechanical (MM) electronic excited state calculations. The linear response function of CC2 in the GHO scheme is derived and implemented. The new implementation is applied to the first singlet excited states of three aromatic amino acids, phenylalanine, tyrosine, and tryptophan, and also bacteriorhodopsin for assessment. The results obtained for aromatic amino acids agreed well with the full QM CC2 calculations, while the calculated excitation energies of bacteriorhodopsin and its chromophore, all-trans retinal, reproduced the environmental shift of the experimental data. For the bacteriorhodopsin case, the environmental shift of GHO also showed good agreements with the experimental data. The contribution of the quantum effect of certain moieties in the excited states is elucidated by changing the partitioning of QM and MM regions.

    DOI: 10.1039/c1cp20438f

  • Parallel implementation of the four-component relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions 査読

    Ebisuzaki, R., Watanabe, Y., Kawashima, Y., Nakano, H.

    Journal of Chemical Theory and Computation   7 ( 4 )   998 - 1005   2011年4月

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    DOI: 10.1021/ct2000205

  • Identification of geometrical isomers using vibrational circular dichroism spectroscopy: A series of mixed-ligand complexes of diamagnetic Co(III) ions

    Sato, H., Uno, H., Nakano, H.

    Dalton Transactions   40 ( 6 )   1332 - 1337   2011年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Vibrational circular dichroism (VCD) spectra were measured on the chloroform solutions of a series of mixed-ligand diamagnetic Co(III) complexes, [Co(tfac)(n)(acac)(3-n)] (n = 0-3, tfac = 1,1,1-trifluoro-2,4-pentanedionato; acac = acetylacetonato). Distinct differences were observed in the VCD spectra among the geometrical isomers of the same ligand composition. Such differentiation was hardly possible by their infra-red spectra alone. The structural identification of these isomers was performed in conjunction with DFT calculations.

    DOI: 10.1039/c0dt01342k

  • Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study

    Sakata, T., Kawashima, Y., Nakano, H.

    Journal of Chemical Physics   134 ( 1 )   014501 - 014501   2011年1月

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    DOI: 10.1063/1.3506616

  • Low-lying excited states of C120 and C151: A multireference perturbation theory study 査読

    Sakata, T., Kawashima, Y., Nakano, H.

    Journal of Physical Chemistry A   114 ( 47 )   12363 - 12368   2010年12月

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    DOI: 10.1021/jp1019872

  • Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory 査読

    Moriyama, H., Watanabe, Y., Nakano, H., Yamamoto, S., Tatewaki, H.

    Journal of Chemical Physics   132 ( 12 )   124310 - 124310   2010年3月

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    DOI: 10.1063/1.3359854

  • Effect of removing the no-virtual pair approximation on the correlation energy of the He isoelectronic sequence. II. Point nuclear charge model 査読

    Watanabe, Y., Nakano, H., Tatewaki, H.

    Journal of Chemical Physics   132 ( 12 )   124105 - 124105   2010年3月

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    DOI: 10.1063/1.3359857

  • Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom

    Takashi Nakabuchi, Makoto Nakashima, Shinya Fujishige, Haruyuki Nakano, Yoshihiro Matano, Hiroshi Imahori

    The Journal of Organic Chemistry   75 ( 2 )   375 - 389   2010年1月

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    DOI: 10.1021/jo902060b

  • Valence-bond description of chemical reactions on Born-Oppenheimer molecular dynamics trajectories 査読

    Noguchi, N., Nakano, H.

    Journal of Chemical Physics   130 ( 15 )   154309 - 154309   2009年4月

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    DOI: 10.1063/1.3116787

  • Low-lying excited states of 7-aminocoumarin derivatives: A theoretical study 査読

    Sakata, T., Kawashima, Y., Nakano, H.

    International Journal of Quantum Chemistry   109 ( 9 )   1940 - 1949   2009年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Excited states of three 7-aminocoumarin derivatives, coumarin 120 (7-amino-4-methylcoumarin), pyrrolyl coumarin 7-(1H-pyrrol-1-yl)-4-methyl-2H-1-benzopyran-2-one, and carbazole-coumarin hybrid 10H-4-methyl-2H-2-oxopyrano[5,6-b]carbazole, have been studied using B3LYP time-dependent density functional theory (TDDFT). The solvent effect has been taken Into account using the polarizable continuum model. The spectra calculated using TDDFT agree well with the experimental absorption spectra. The electronic structures and the solvent effect for the low-lying singlet excited states have been investigated. The HOMO of the pyrrolyl coumarin is localized on the pyrrolyl ring, while the HOMO in the other 7-aminocoumarins is delocalized over the entire molecule. This leads to the weak fluorescence of the pyrrolyl coumarins found in experiments. The HOMO and next HOMO in carbazole-coumarin hybrids have similar orbital energy values, which is not the case in the other 7-aminocoumarin derivatives. This leads to the additional peaks found in the 30,000-40,000 cm(-1) region of the observed absorption spectra, which are specific for carbazole-coumarin hybrids. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1940-1949, 2009

    DOI: 10.1002/qua.22019

  • Molecular spinors suitable for four-component relativistic correlation calculations: Studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory 査読

    Moriyama, H., Tatewaki, H., Watanabe, Y., Nakano, H.

    International Journal of Quantum Chemistry   109 ( 9 )   1898 - 1904   2009年2月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Multiconfigurational second-order quasidegenerate perturbation theory (MCQDPT) calculations were performed for the LaF+ molecule, with one LaF2+ and four LaF+ Dirac-Fock-Roothaan (DFR) spinor sets. The best spinor set was that of LaF2+, which gave the lowest total energies and also the best excitation energies for any state considered. The MCQDPT calculations with the cation and neutral molecular spinors were also performed for LaF. The MCQDPT with the cation spinors gave the lowest total energies for all states under consideration, and the calculated excitation energies compared best with experiment. We prefer the LaF+ spinor set to those of LaF. These calculations indicate that the DFR spinor set for the (n-1) electron system is adequate for treating the molecular electronic system having n electrons. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1898-1904, 2009

    DOI: 10.1002/qua.22013

  • Redox-Coupled Complexation of 23-Phospha-21-thiaporphyrin with Group 10 Metals: A Convenient Access to Stable Core-Modified Isophlorin−Metal Complexes 査読

    Yoshihiro Matano, Takashi Nakabuchi, Shinya Fujishige, Haruyuki Nakano, Hiroshi Imahori

    Journal of the American Chemical Society   130 ( 49 )   16446 - 16447   2008年11月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    Core-modified isophlorin-metal complexes were successfully prepared by redox-coupled complexation of P,S,N(2)-hybrid porphyrin with zerovalent palladium, nickel, and platinum. In this transformation, the core-phosphorus atom plays crucial roles in enhancing the electron-accepting ability of the 18(Pi) porphyrin ring and stabilizing the 20(Pi) isophlorin ring owing to high P-M affinity. The isolated Pd and Pt complexes are chemically stable under ambient conditions. The Pd-P,S,N(2) isophlorin complex was structurally characterized by X-ray crystallography, which revealed a distorted 20(Pi) plane with a square planar palladium(II) center, Experimental ((1)H, UV-vis, and X-ray) and theoretical (density functional theory calculations) results suggest that the P,S,N(2)-isophlorin-metal complexes possess nonaromaticity in terms of both magnetic and geometrical criteria.

    DOI: 10.1021/ja807742g

  • Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

    Tatewaki, H., Yamamoto, S., Watanabe, Y., Nakano, H.

    Journal of Chemical Physics   128 ( 21 )   214901 - 214901   2008年6月

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    DOI: 10.1063/1.2924118

  • Electronic structure of LaF+ and LaF from frozen-core four-component Relativistic multiconfigurational quasidegenerate perturbation theory

    Moriyama, H., Watanabe, Y., Nakano, H., Tatewaki, H.

    Journal of Physical Chemistry A   112 ( 12 )   2683 - 2692   2008年3月

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    DOI: 10.1021/jp7096197

  • Monophosohaporphyrins: Oxidative π-Extension at the Peripherally-Fused Carbocycle of the Phosphaporphyrin Ring 査読

    Yoshihiro Matano, Makoto Nakashima, Takashi Nakabuchi, Hiroshi Imahori, Shinya Fujishige, Haruyuki Nakano

    Organic Letters   10 ( 4 )   553 - 556   2008年2月

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    Monophosphaporphyrins: Oxidative π-extension at the peripherally fused carbocycle of the phosphaporphyrin ring

    DOI: 10.1021/ol7029118

  • Study on Chemical Reactivity Control of Liquid Sodium: Development of Nano-Fluid and Its Property and Applicability to FBR Plant 査読

    Jun-Ichi Saito, Kuniaki Ara, Ken-Ichiro Sugiyama, Hiroshi Kitagawa, Haruyuki Nakano, Kan Ogata, Naoki Yoshioka

    Volume 1: Plant Operations, Maintenance, Installations and Life Cycle; Component Reliability and Materials Issues; Advanced Applications of Nuclear Technology; Codes, Standards, Licensing and Regulatory Issues   1   559 - 563   2008年1月

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    記述言語:英語   掲載種別:研究論文(その他学術会議資料等)  

    Liquid sodium is used as the coolant of the fast breeder reactor (FBR). A weak point of sodium is a high chemical reactivity with water or oxygen. So an idea of chemical reactivity suppression of liquid sodium itself is proposed. The idea is that nano-meter size particles (hereafter called nano-particles) are dispersed in liquid sodium, and an atomic interaction which is generated between nano-particle and sodium atoms is applied to suppress the chemical reactivity. We call sodium that has dispersed the nano-particle a Nano-fluid. Three key technologies which are the trial manufacture of Nano-fluid, the reaction property of the Nano-fluid and applicability of Nano-fluid to FBR Plant have been carried out to develop the Nano-fluid.

    DOI: 10.1115/icone16-48367

  • Synthesis and aggregation behavior of meso-sulfinylporphyrins: Evaluation of S-chirality effects on the self-organization to S-oxo-tethered cofacial porphyrin dimers 査読

    Matano, Y., Shinokura, T., Matsumoto, K., Imahori, H., Nakano, H.

    Chemistry - An Asian Journal   2 ( 11 )   1417 - 1429   2007年11月

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    DOI: 10.1002/asia.200700191

  • Remarkable suppression of the excited-state double-proton transfer in the 7-azaindole dimer due to substitution of the dimethylamino group studied by electronic spectroscopy in the gas phase 査読

    Zhang, X., Komoto, Y., Sakota, K., Masayuki, N., Shinmyozu, T., Nanbu, S., Nakano, H., Sekiya, H.

    Chemical Physics Letters   443 ( 4-6 )   194 - 198   2007年8月

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    DOI: 10.1016/j.cplett.2007.06.077

  • Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions 査読

    Ebisuzaki, R., Watanabe, Y., Nakano, H.

    Chemical Physics Letters   442 ( 1-3 )   164 - 169   2007年7月

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    DOI: 10.1016/j.cplett.2007.05.066

  • Heavy mass effect on excited-state double-proton transfer in the 7-azaindole dimer by Cl substitution

    Zhang, X., Komoto, Y., Sakota, K., Nakagaki, M., Nakano, H., Shinmyozu, T., Sekiya, H.

    Chemical Physics Letters   441 ( 4-6 )   176 - 180   2007年6月

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    DOI: 10.1016/j.cplett.2007.05.004

  • Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence

    Watanabe, Y., Nakano, H., Tatewaki, H.

    Journal of Chemical Physics   126 ( 17 )   174105 - 174105   2007年5月

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    DOI: 10.1063/1.2733647

  • Synthesis of a phosphorus-containing hybrid porphyrin 査読

    Matano, Y., Nakabuchi, T., Miyajima, T., Imahori, H., Nakano, H.

    Organic Letters   8 ( 25 )   5713 - 5716   2006年12月

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    DOI: 10.1021/ol0622763

  • A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations 査読

    Nakagaki, M., Nishi, E., Sakota, K., Nakano, H., Sekiya, H.

    Chemical Physics   328 ( 1-3 )   190 - 196   2006年9月

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    DOI: 10.1016/j.chemphys.2006.06.043

  • A study of the ground state of manganese dimer using quasidegenerate perturbation theory 査読

    Yamamoto, S., Tatewaki, H., Moriyama, H., Nakano, H.

    Journal of Chemical Physics   124 ( 12 )   124302 - 124302   2006年3月

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    DOI: 10.1063/1.2178798

  • Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions 査読

    Miyajima, M., Watanabe, Y., Nakano, H.

    Journal of Chemical Physics   124 ( 4 )   044101 - 044101   2006年1月

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    DOI: 10.1063/1.2161182

  • Internal rotation of methyl group in 2-and 1-methylanthracene studied by electronic spectroscopy and DFT calculations 査読

    Nakagaki, M., Nishi, E., Sakota, K., Nishi, K., Nakano, H., Sekiya, H.

    Chemical Physics   316 ( 1-3 )   178 - 184   2005年9月

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    DOI: 10.1016/j.chemphys.2005.06.006

  • Recent advances in ab initio, density functional theory, and relativistic electronic structure theory 査読

    Nakano, H., Nakajima, T., Tsuneda, T., Hirao, K.

    Theory and Applications of Computational Chemistry   507 - 557   2005年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    This chapter focuses on development of abinitio multireference-based perturbation theory, exchange and correlation functionals in density functional theory, and molecular theory including relativistic effects. The new developed methodologies in quantum chemistry, particularly the multireference-based perturbation theory for describing chemical reactions and excited states, relativistic molecular theory to treat heavy elements, parameter-free (less) and long-range corrected (LC) exchange and correlation functionals in density functional theory, highly efficient algorithms for calculating molecular integrals over generally contracted Gaussians, etc. UTCHEM is a research product of work to develop new and better theoretical methods in quantum chemistry. Most of the codes have been developed recently by Hirao's group at the University of Tokyo. The basic philosophy behind UTCHEM is to develop methods that allow an accurate and efficient computational chemistry of electronic structure problems for molecular systems in both the ground and excited states. UTCHEM also contains codes for well-developed methods such as MPn, CI, and CC, etc., which are standard in most quantum chemistry programs. © 2005 Elsevier B.V. All rights reserved.

    DOI: 10.1016/B978-044451719-7/50063-9

  • The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method 査読

    Kurashige, Y., Nakano, H., Nakao, Y., Hirao, K.

    Chemical Physics Letters   400 ( 4-6 )   425 - 429   2004年12月

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    DOI: 10.1016/j.cplett.2004.10.141

  • Diverse structures and remarkable oxidizing ability of triarylbismuthane oxides. Comparative study on the structure and reactivity of a series of triarylpnictogen oxides 査読

    Matano, Y., Nomura, H., Hisanaga, T., Nakano, H., Shiro, M., Imahori, H.

    Organometallics   23 ( 23 )   5471 - 5480   2004年11月

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    DOI: 10.1021/om0494115

  • Selective catalytic reduction of nitric oxide by ammonia: The activation mechanism 査読

    Kobayashi, Y., Tajima, N., Nakano, H., Hirao, K.

    Journal of Physical Chemistry B   108 ( 33 )   12264 - 12266   2004年8月

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    DOI: 10.1021/jp047957z

  • The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions 査読

    Kurashige, Y., Nakano, H., Hirao, K.

    Journal of Physical Chemistry A   108 ( 15 )   3064 - 3067   2004年4月

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    DOI: 10.1021/jp031133k

  • A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals 査読

    Sorakubo, K., Yanai, T., Nakayama, K., Kamiya, M., Nakano, H., Hirao, K.

    Theoretical Chemistry Accounts   110 ( 5 )   328 - 337   2003年12月

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    DOI: 10.1007/s00214-003-0477-8

  • Maximum radius of convergence perturbation theory: Test calculations on Be, Ne, H<inf>2</inf> and HF 査読

    Yokoyama, K., Nakano, H., Hirao, K., Finley, J.P.

    Theoretical Chemistry Accounts   110 ( 3 )   185 - 189   2003年10月

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    DOI: 10.1007/s00214-003-0473-z

  • Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems 査読

    Witek, H.A., Nakano, H., Hirao, K.

    Journal of Computational Chemistry   24 ( 12 )   1390 - 1400   2003年9月

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    DOI: 10.1002/jcc.10311

  • Templating effects on the mineralization of layered inorganic compounds: (1) Density functional calculations of the formation of single-layered magnesium hydroxide as a brucite model 査読

    Sato, H., Morita, A., Ono, K., Nakano, H., Wakabayashi, N., Yamagishi, A.

    Langmuir   19 ( 17 )   7120 - 7126   2003年8月

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    DOI: 10.1021/la034546l

  • Recent Advances in Multireference-Based Perturbation Theory

    Nakano, Haruyuki, Hirao, Kimihiko

    Bulletin of the Korean Chemical Society   24 ( 6 )   812 - 816   2003年6月

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    DOI: 10.5012/bkcs.2003.24.6.812

  • Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects 査読

    Witek, H.A., Nakano, H., Hirao, K.

    Journal of Chemical Physics   118 ( 18 )   8197 - 8206   2003年5月

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    DOI: 10.1063/1.1563618

  • Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions 査読

    Nakano, H., Uchiyama, R., Hirao, K.

    Journal of Computational Chemistry   23 ( 12 )   1166 - 1175   2002年9月

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    DOI: 10.1002/jcc.10050

  • Complete active space valence bond (CASVB) method and its application to chemical reactions 査読

    Nakano, H., Sorakubo, K., Nakayama, K., Hirao, K.

    Theoretical and Computational Chemistry   10   55 - 77   2002年2月

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    DOI: 10.1016/s1380-7323(02)80004-8

  • Synthesis, structure, and reactions of (acylimino)triaryl-λ5-bismuthanes: First comparative study of the (acylimino)pnictorane series 査読

    Matano, Y., Nomura, H., Suzuki, H., Shiro, M., Nakano, H.

    Journal of the American Chemical Society   123 ( 44 )   10954 - 10965   2001年11月

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    DOI: 10.1021/ja003623l

  • Research activities of the theoretical chemistry group at the University of Tokyo 査読

    Nakano, H., Nakajima, T., Tsuneda, T., Hirao, K.

    Journal of Molecular Structure: THEOCHEM   573 ( 1-3 )   91 - 128   2001年10月

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    DOI: 10.1016/S0166-1280(01)00546-2

  • Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies 査読

    Kobayashi, Y., Nakano, H., Hirao, K.

    Chemical Physics Letters   336 ( 5-6 )   529 - 535   2001年3月

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    DOI: 10.1016/S0009-2614(01)00140-3

  • Stability of multiply charged anions of lanthanide hexafluorides LnF6/2- and LnF6/3- (Ln = Ce to Lu) 査読

    Takeda, K., Tsuchiya, T., Nakano, H., Taketsugu, T., Hirao, K.

    Journal of Molecular Structure: THEOCHEM   537 ( 1 )   107 - 115   2001年3月

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    DOI: 10.1016/S0166-1280(00)00667-9

  • Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions 査読

    Nakano, H., Nakatani, J., Hirao, K.

    Journal of Chemical Physics   114 ( 3 )   1133 - 1141   2001年1月

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    DOI: 10.1063/1.1332992

  • On the performance of diagrammatic complete active space perturbation theory 査読

    Choe, Y.-K., Finley, J.P., Nakano, H., Hirao, K.

    Journal of Chemical Physics   113 ( 18 )   7773 - 7778   2000年11月

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    DOI: 10.1063/1.1316044

  • A quasi-complete active space self-consistent field method 査読

    Nakano, H., Hirao, K.

    Chemical Physics Letters   317 ( 1-2 )   90 - 96   2000年1月

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    DOI: 10.1016/s0009-2614(99)01364-0

  • New Algorithm for Electron Repulsion Integrals Oriented to the General Contraction Scheme 査読

    Yanai, T., Ishida, K., Nakano, H., Hirao, K.

    International Journal of Quantum Chemistry   76 ( 3 )   396 - 406   2000年1月

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    DOI: 10.1002/(sici)1097-461x(2000)76:3<396::aid-qua8>3.0.co;2-a

  • Theoretical study of the valence π → π* excited states of polyacenes: Anthracene and naphthacene 査読

    Kawashima, Y., Hashimoto, T., Nakano, H., Hirao, K.

    Theoretical Chemistry Accounts   102 ( 1-6 )   49 - 64   1999年6月

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    DOI: 10.1007/s002140050472

  • Complete active space valence bond method applied to chemical reactions 査読

    Nakano, H., Nakayama, K., Hirao, K.

    Journal of Molecular Structure: THEOCHEM   461-462   55 - 69   1999年4月

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    DOI: 10.1016/S0166-1280(98)00462-X

  • Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln = La-Lu; X = Cl, F) 査読

    Tsuchiya, T., Taketsugu, T., Nakano, H., Hirao, K.

    Journal of Molecular Structure: THEOCHEM   461-462   203 - 222   1999年4月

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    DOI: 10.1016/S0166-1280(98)00461-8

  • Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings 査読

    Tsurutani, Y., MacHida, S., Horie, K., Yukio Kawashima, Nakano, H., Hirao, K.

    Journal of Photochemistry and Photobiology A: Chemistry   122 ( 3 )   161 - 168   1999年3月

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    DOI: 10.1016/s1010-6030(99)00010-6

  • Theoretical Study of the Q and B Bands of Free-Base, Magnesium, and Zinc Porphyrins, and Their Derivatives

    Tomohiro Hashimoto, Yoong-Kee Choe, Haruyuki Nakano, Kimihiko Hirao

    The Journal of Physical Chemistry A   103 ( 12 )   1894 - 1904   1999年3月

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    DOI: 10.1021/jp984807d

  • A study of FeCO+ with correlated wavefunctions

    Kurt R. Glaesemann, Mark S. Gordon, Haruyuki Nakano

    Physical Chemistry Chemical Physics   1 ( 6 )   967 - 975   1999年1月

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    DOI: 10.1039/a808518h

  • Theoretical study of the π → π* excited states of linear polyenes: The energy gap between 11B<inf>u</inf>+ and 21A<inf>g</inf>- states and their character 査読

    Nakayama, K., Nakano, H., Hirao, K.

    International Journal of Quantum Chemistry   66 ( 2 )   157 - 175   1998年10月

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    DOI: 10.1002/(sici)1097-461x(1998)66:2<157::aid-qua7>3.0.co;2-u

  • Theoretical study of the electronic ground state of iron(II) porphine 査読

    Choe, Y.-K., Hashimoto, T., Nakano, H., Hirao, K.

    Chemical Physics Letters   295 ( 4 )   380 - 388   1998年10月

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    DOI: 10.1016/s0009-2614(98)00986-5

  • Theoretical study of valence and Rydberg excited states of benzene revisited 査読

    Hashimoto, T., Nakano, H., Hirao, K.

    Journal of Molecular Structure: THEOCHEM   451 ( 1-2 )   25 - 33   1998年9月

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    DOI: 10.1016/s0166-1280(98)00156-0

  • Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT) 査読

    Nakano, H., Hirao, K., Gordon, M.S.

    Journal of Chemical Physics   108 ( 14 )   5660 - 5669   1998年4月

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    DOI: 10.1063/1.475975

  • A complete active space valence bond method with nonorthogonal orbitale 査読

    Hirao, K., Nakano, H., Nakayama, K.

    Journal of Chemical Physics   107 ( 23 )   9966 - 9974   1997年12月

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    DOI: 10.1063/1.475300

  • Ring opening of silacyclobutane 査読

    Gordon, M.S., Barton, T.J., Nakano, H.

    Journal of the American Chemical Society   119 ( 49 )   11966 - 11973   1997年12月

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    DOI: 10.1021/ja9715354

  • Theoretical study of the π → π * excited states of linear polyene radical cations and dications 査読

    Kawashima, Y., Nakayama, K., Nakano, H., Hirao, K.

    Chemical Physics Letters   267 ( 1-2 )   82 - 90   1997年3月

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    DOI: 10.1016/s0009-2614(97)00084-5

  • Transition state barrier height for the reaction H<inf>2</inf>CO→H<inf>2</inf>+CO studied by multireference Møller-Plesset perturbation theory 査読

    Nakano, H., Nakayama, K., Hirao, K., Dupuis, M.

    Journal of Chemical Physics   106 ( 12 )   4912 - 4917   1997年3月

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    DOI: 10.1063/1.473540

  • A complete active space valence bond (CASVB) method 査読

    Hirao, K., Nakano, H., Nakayama, K., Dupuis, M.

    Journal of Chemical Physics   105 ( 20 )   9227 - 9239   1996年11月

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    DOI: 10.1063/1.472754

  • Theoretical study of the valence π→π* excited states of polyacenes: Benzene and naphthalene 査読

    Hashimoto, T., Nakano, H., Hirao, K.

    Journal of Chemical Physics   104 ( 16 )   6244 - 6258   1996年4月

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    DOI: 10.1063/1.471286

  • Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole 査読

    Nakano, H., Tsuneda, T., Hashimoto, T., Hirao, K.

    Journal of Chemical Physics   104 ( 6 )   2312 - 2320   1996年2月

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    DOI: 10.1063/1.470926

  • Study of low-lying electronic states of ozone by multireference Møller-Plesset perturbation method

    Tsuneda, T., Nakano, H., Hirao, K.

    The Journal of Chemical Physics   103 ( 15 )   6520 - 6528   1995年10月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1063/1.470378

  • Multireference Møller-Plesset perturbation treatment for valence and Rydberg excited states of benzene 査読

    Hirao, K., Nakano, H., Hashimoto, T.

    Chemical Physics Letters   235 ( 5-6 )   430 - 435   1995年3月

     詳細を見る

    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/0009-2614(95)00160-6

  • Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions

    Nakano, H.

    The Journal of Chemical Physics   99 ( 10 )   7983 - 7992   1993年11月

     詳細を見る

    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1063/1.465674

  • Convergence property of multireference many-body perturbation theory analyzed by the use of a norm of effective Hamiltonian 査読

    Nakano, H., Obara, S.

    Theoretica Chimica Acta   86 ( 5 )   369 - 377   1993年10月

     詳細を見る

    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1007/BF01122429

  • MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning 査読

    Nakano, H.

    Chemical Physics Letters   207 ( 4-6 )   372 - 378   1993年5月

     詳細を見る

    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/0009-2614(93)89016-B

  • Efficient and stable method of searching for optimum structures of molecules containing cyclic parts 査読

    Nakano, H., Nakajima, T., Obara, S.

    Chemical Physics Letters   177 ( 4-5 )   458 - 462   1991年3月

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    記述言語:その他   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/0009-2614(91)85083-9

▼全件表示

書籍等出版物

  • 基礎化学結合論(基幹教育シリーズ化学)第2版

    中野 晴之, 原田 賢介, 大橋 和彦, 寺嵜 亨, 関谷 博(担当:共著)

    学術図書出版社  2015年4月 

     詳細を見る

    記述言語:日本語   著書種別:学術書

  • 錯体化学会選書10「金属錯体の量子・計算化学」

    山口 兆,榊 茂好,増田 秀樹 編著 磯部寛 他32名(担当:共著)

    学術図書出版社  2014年10月 

     詳細を見る

    記述言語:日本語   著書種別:学術書

  • 基礎化学結合論

    中野, 晴之, 原田, 賢介, 大橋, 和彦, 寺嵜, 亨, 関谷, 博(担当:共著)

    学術図書出版社  2013年4月 

     詳細を見る

    担当ページ:総ページ数:116p   記述言語:日本語  

  • 計算科学講座6「分子システムの計算科学―電子と原子の織り成す多体系のシミュレーション―」

    柳井毅、天能精一郎、平田聡、中野晴之、安田耕二、古明地勇人、長岡正隆(担当:共著)

    共立出版,東京  2010年11月 

     詳細を見る

    担当ページ:pp. 71-99 多参照理論   記述言語:日本語   著書種別:学術書

    Multireference theory H. Nakano Computational Science of Molecular Systems--Dynamics and Structure of many-electron and many-atom systems--, Computational Science and Engineering Vol.6 edited by M. Sasai (Kyoritsu, Tokyo, 2010), pp. 71-95

    リポジトリ公開URL: http://hdl.handle.net/2324/1001490389

  • Study on chemical reactivity control of liquid sodium - Development of nano-fluid and its property, and applicability to FBR plant

    Jun Ichi Saito, Kuniaki Ara, Ken Ichiro Sugiyama, Hiroshi Kitagawa, Haruyuki Nakano, Kan Ogata, Naoki Yoshioka

    2008年12月 

     詳細を見る

    担当ページ:559-563   記述言語:英語  

    Liquid sodium is used as the coolant of the fast breeder reactor (FBR). A weak point of sodium is a high chemical reactivity with water or oxygen. So an idea of chemical reactivity suppression of liquid sodium itself is proposed. The idea is that nano-meter size particles (hereafter called nano-particles) are dispersed in liquid sodium, and an atomic interaction which is generated between nano-particle and sodium atoms is applied to suppress the chemical reactivity. We call sodium that has dispersed the nano-particle a Nano-fluid. Three key technologies which are the trial manufacture of Nano-fluid, the reaction property of the Nano-fluid and applicability of Nano-fluid to FBR Plant have been carried out to develop the Nano-fluid.

    DOI: 10.1115/ICONE16-48367

  • Recent advances in ab initio, density functional theory, and relativistic electronic structure theory

    Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao

    Elsevier  2005年12月 

     詳細を見る

    担当ページ:507-557   記述言語:英語  

    This chapter focuses on development of abinitio multireference-based perturbation theory, exchange and correlation functionals in density functional theory, and molecular theory including relativistic effects. The new developed methodologies in quantum chemistry, particularly the multireference-based perturbation theory for describing chemical reactions and excited states, relativistic molecular theory to treat heavy elements, parameter-free (less) and long-range corrected (LC) exchange and correlation functionals in density functional theory, highly efficient algorithms for calculating molecular integrals over generally contracted Gaussians, etc. UTCHEM is a research product of work to develop new and better theoretical methods in quantum chemistry. Most of the codes have been developed recently by Hirao's group at the University of Tokyo. The basic philosophy behind UTCHEM is to develop methods that allow an accurate and efficient computational chemistry of electronic structure problems for molecular systems in both the ground and excited states. UTCHEM also contains codes for well-developed methods such as MPn, CI, and CC, etc., which are standard in most quantum chemistry programs.

    DOI: 10.1016/B978-044451719-7/50063-9

  • Theory and Applications of Computational Chemistry: The First 40 Years

    H. Nakano, T. Nakajima, T. Tsuneda, K. Hirao(担当:共著)

    Elsevier, Amsterdam  2005年12月 

     詳細を見る

    担当ページ:pp. 507-557 Recent advances in ab initio, density functional theory, and relativistic electronic structure theory   記述言語:英語   著書種別:学術書

  • 応用数学ハンドブック

    中野晴之、他多数(担当:共著)

    丸善,東京  2005年3月 

     詳細を見る

    担当ページ:pp. 321-331 分子軌道法と線形代数   記述言語:英語   著書種別:一般書・啓蒙書

    Molecular orbital method and linear algebra (in Japanese) H. Nakano Handbook of Applied Mathematics, edited by T. Fujiwara, K. Hirao, T. Hisada, and K. Hirose (Maruzen, Tokyo, 2005), pp. 321-331

  • Valence Bond Theory

    H. Nakano, K. Sorakubo, K. Nakayama, and K. Hirao(担当:共著)

    Elsevier, Amsterdam  2001年1月 

     詳細を見る

    担当ページ:Theoretical and Computational Chemistry, Vol. 10, pp. 55-77 Complete active space valence bond (CASVB) method and its application to chemical reactions   記述言語:英語   著書種別:学術書

  • Computational Chemistry

    K. Hirao, K. Nakayama, T. Nakajima, and H. Nakano(担当:共著)

    World Scientific, Singapore  1999年1月 

     詳細を見る

    担当ページ:Vol. 4, pp. 227-270 Recent Advances in Multireference Moller-Plesset Method   記述言語:英語   著書種別:学術書

  • Recent Advances in Computational Chemistry

    H. Nakano, N. Otsuka, and K. Hirao(担当:共著)

    World Scientific, Singapore  1999年1月 

     詳細を見る

    担当ページ:Vol. 4, Recent Advances in Multireference Methods, pp. 131-160 Analytic energy gradients for second-order multireference perturbation theory   記述言語:英語   著書種別:学術書

  • Trends in Chem. Phys.

    H. Nakano, M. Yamanishi, and K. Hirao(担当:共著)

    Poojapura, Trivandrum  1997年12月 

     詳細を見る

    担当ページ:Vol. 6, 167-214 (1997) Multireference Moller-Plesset method: Accurate description of electronic states and their chemical interpretation   記述言語:英語   著書種別:学術書

▼全件表示

講演・口頭発表等

  • A Theoretical Study on the Electronic Structure of Oligoacenes 招待 国際会議

    H. Nakano

    The 1st CMD International Symposium in Seoul  2008年5月 

     詳細を見る

    開催年月日: 2008年5月 - 2008年6月

    会議種別:口頭発表(一般)  

    開催地:Seoul   国名:大韓民国  

  • Quasi-complete active space self-consistent field method and quasi-degenerate perturbation theory with QCAS-SCF reference functions 招待 国際会議

    H. Nakano

    The American Chemical Society National Meeting  2001年4月 

     詳細を見る

    会議種別:口頭発表(一般)  

    開催地:San Diego   国名:アメリカ合衆国  

  • Quasi-Degenerate Perturbation Theory with General MC-SCF Reference Functions and its Application to Excitation Spectra 招待 国際会議

    H. Nakano

    Frontiers of Theoretical Chemistry: Theory and Applications  2001年12月 

     詳細を見る

    会議種別:口頭発表(一般)  

    開催地:Okazaki   国名:日本国  

  • String product space SCF method and second order perturbation theory 招待 国際会議

    H. Nakano

    The American Chemical Society National Meeting  2003年9月 

     詳細を見る

    会議種別:口頭発表(一般)  

    開催地:New York   国名:アメリカ合衆国  

  • Relativistic multireference perturbation theory with four-component general multiconfiguration reference functions 招待 国際会議

    H. Nakano

    International Conference for Computational Method for Science and Engineering  2006年10月 

     詳細を見る

    会議種別:口頭発表(一般)  

    開催地:Crete   国名:ギリシャ共和国  

  • New implementation of quasidegenerate perturbation theory with general multiconfiguration reference functions (GMC-QDPT) 国際会議

    H. Nakano

    Practicing Chemistry with Theoretical Tools  2007年1月 

     詳細を見る

    会議種別:口頭発表(一般)  

    開催地:Hawaii   国名:アメリカ合衆国  

▼全件表示

MISC

  • 混合溶液系へのアミノ酸の溶媒和(領域12ポスターセッション,領域12(ソフトマター物理,化学物理,生物物理))

    吉田 紀生, 笠井 由佳子, 山本 健, 中野 晴之, Phongphanphanee Saree, Hirata Fumio

    日本物理学会講演概要集   2013年8月

     詳細を見る

    記述言語:英語  

    28aPS-95 Theoretical Study on solvation of amino acid in water-acetonitrile mixture

  • A microscopic model for helical twisting power by the optical isomers of an octahedral metal complex

    Hisako Sato, Akihiko Yamagishi, Jun Yoshida, Haruyuki Nakano, Naomi Hoshino

    Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers   2005年6月

     詳細を見る

    記述言語:英語  

    A computational approach to the evaluation of helical twisting powers (HTP) of chiral metal complexes of [Ru(blade)2(backbone)] type is presented. The dopant contains helically attached "blade" ligands and an elongated "backbone" ligand, and some remarkably powerful examples have been reported. In this work, the observed HTP is interpreted in terms of a microscopic interaction of a dopant and host molecules with atomistic details. For this purpose, the stable structure of a triad system comprising a dopant and two host molecules was obtained by geometry optimization using Gaussian03. As a result, the host molecules interacted attractively with the dopant, being twisted in the same direction as observed experimentally. Interaction energy was assessed as a function of the dihedral angle between the two host molecules, leading to a quadratic dependence with a minimum at the equilibrium twisting angle of -32°. Based on this, the expression was derived, in which helical twisting power was given in terms of the equilibrium twisting angle of a pair of strongly interacting host molecules. © 2005 The Japan Society of Applied Physics.

    DOI: 10.1143/JJAP.44.4067

  • 希土類錯体の ab initio 分子軌道法による理論的研究

    土屋 敬史, 中野 晴之, 武次 徹也, 平尾 公彦

    希土類 = Rare earths   1996年5月

     詳細を見る

    記述言語:日本語  

    Theoretical Study of Electronic and Geometric Structures of a Series of Lanthanoid Compounds LnCl_3(Ln=La-Lu)

Works(作品等)

  • The General Atomic and Molecular Electronic Structure System (GAMESS)

    M. W. Schmidt et al.

    2008年4月

     詳細を見る

    The General Atomic and Molecular Electronic Structure System (GAMESS)
    general ab initio quantum chemistry package

  • The GELLAN quantum chemistry program

    S. Tenno et al.

    2005年10月

     詳細を見る

    The GELLAN quantum chemistry program
    ab initio molecular orbital package

  • UTChem 2004

    T. Yanai, H. Nakano, T. Nakajima, T. Tsuneda, S. Hirata, Y. Kawashima, Y. Nakao, M. Kamiya, H. Sekino, and K. Hirao

    2003年12月

     詳細を見る

    UTChem 2004
    ab initio molecular orbital package

所属学協会

  • 分子科学会

    2006年 - 現在

      詳細を見る

  • 日本化学会

    1993年 - 現在

      詳細を見る

  • 日本化学会

  • 分子科学会

委員歴

  • 日本化学会   九州支部・支部長  

    2021年3月 - 2022年2月   

      詳細を見る

    団体区分:学協会

    researchmap

  • 理論化学研究会   世話人   国内

    2013年5月 - 2016年5月   

  • 分子科学会   運営委員   国内

    2010年9月 - 2016年8月   

  • 理論化学討論会   世話人   国内

    2009年10月 - 2019年9月   

学術貢献活動

  • 実行委員長

    第16回理論化学討論会  ( 福岡市健康づくりサポートセンター(あいれふ) ) 2013年5月

     詳細を見る

    種別:大会・シンポジウム等 

  • 実行委員

    第2回分子科学討論会  ( 福岡市国際会議場 ) 2008年9月

     詳細を見る

    種別:大会・シンポジウム等 

    参加者数:1,000

  • 提案代表者 国際学術貢献

    The 64th Okazaki Conference --Molecular Orbital Theory for the New Millennium--  ( 分子科学研究所(岡崎市) ) 2000年1月

     詳細を見る

    種別:大会・シンポジウム等 

    参加者数:300

共同研究・競争的資金等の研究課題

  • 溶液内の複雑な擬縮退電子状態のための相対論効果を含む多配置多状態理論の開発と応用

    研究課題/領域番号:21K04980  2021年 - 2025年

    日本学術振興会  科学研究費助成事業  基盤研究(C)

      詳細を見る

    担当区分:研究代表者  資金種別:科研費

  • 溶液内擬縮退系の複雑かつ多数の電子状態を記述する理論手法の開発と応用

    研究課題/領域番号:18K05036  2018年 - 2020年

    日本学術振興会  科学研究費助成事業  基盤研究(C)

      詳細を見る

    担当区分:研究代表者  資金種別:科研費

  • 溶液内擬縮退系に適した多配置型電子状態理論と溶液積分方程式理論の融合と展開

    研究課題/領域番号:15K05392  2015年 - 2017年

    日本学術振興会  科学研究費助成事業  基盤研究(C)

      詳細を見る

    担当区分:研究代表者  資金種別:科研費

  • 磁性体・電子材料を意識した相対論、擬縮退、電子相関効果の統合電子状態理論の試み

    研究課題/領域番号:24655018  2012年

    科学研究費助成事業  挑戦的萌芽研究

      詳細を見る

    担当区分:研究分担者  資金種別:科研費

  • 溶液内擬縮退系のための多配置電子状態理論とシミュレーション手法の開発

    研究課題/領域番号:23550018  2011年 - 2013年

    日本学術振興会  科学研究費助成事業  基盤研究(C)

      詳細を見る

    担当区分:研究代表者  資金種別:科研費

  • 第三周期典型元素を含む核置換ポルフィリンの構造と物性に関する研究

    研究課題/領域番号:20038039  2008年 - 2009年

    科学研究費助成事業  特定領域研究

      詳細を見る

    担当区分:研究代表者  資金種別:科研費

  • 第三周期典型元素を含む核置換ポルフィリンの構造と物性に関する研究

    研究課題/領域番号:20038039  2008年 - 2009年

    科学研究費助成事業  特定領域研究(A)特定領域研究(B)

      詳細を見る

    担当区分:研究代表者  資金種別:科研費

  • 生体系の高精度計算に適した階層的量子化学計算システムの構築 国際共著

    2005年10月 - 2011年3月

    日本 

      詳細を見る

    担当区分:研究分担者 

  • 生体系の高精度計算に適した階層的量子化学計算システムの構築

    2005年 - 2010年

    CREST

      詳細を見る

    担当区分:研究分担者  資金種別:受託研究

  • 大規模分子系の精密電子状態理論の開発とインターフェース系への応用

    研究課題/領域番号:1535007  2003年 - 2005年

    日本学術振興会  科学研究費助成事業  基盤研究(B)

      詳細を見る

    担当区分:研究代表者  資金種別:科研費

  • リアル系のシミュレーションとダイナミクス

    研究課題/領域番号:14002004  2002年 - 2005年

    日本学術振興会  科学研究費助成事業  特別推進研究

      詳細を見る

    担当区分:研究分担者  資金種別:科研費

▼全件表示

教育活動概要

  • 学部学生に対して,「量子化学III」、「化学情報処理概論」の授業、大学院学生に対して、「構造化学特論IIIA」の授業を担当している。研究室においては,ab initio分子軌道法などの電子状態理論を基にした化学反応の研究について,教育を行っている。

担当授業科目

  • 化学情報処理概論

    2024年10月 - 2025年3月   後期

  • 量子化学Ⅲ

    2024年4月 - 2024年9月   前期

  • 化学情報処理概論

    2023年10月 - 2024年3月   後期

  • 構造化学特論ⅢA

    2023年10月 - 2023年12月   秋学期

  • Advanced Structural Chemistry ⅢA

    2023年10月 - 2023年12月   秋学期

  • 量子化学Ⅲ

    2023年4月 - 2023年9月   前期

  • 量子化学Ⅱ

    2022年10月 - 2023年3月   後期

  • 化学情報処理概論

    2022年10月 - 2023年3月   後期

  • 量子化学Ⅲ

    2022年4月 - 2022年9月   前期

  • 化学情報処理概論

    2021年10月 - 2022年3月   後期

  • Advanced Structural Chemistry ⅢA

    2021年10月 - 2021年12月   秋学期

  • 構造化学特論ⅢA

    2021年10月 - 2021年12月   秋学期

  • 量子化学Ⅲ

    2021年4月 - 2021年9月   前期

  • 化学情報処理概論

    2020年10月 - 2021年3月   後期

  • 量子化学Ⅲ

    2020年4月 - 2020年9月   前期

  • 化学情報処理概論

    2019年10月 - 2020年3月   後期

  • 構造化学特論Ⅲ

    2019年10月 - 2020年3月   後期

  • 量子化学Ⅲ

    2019年4月 - 2019年9月   前期

  • 化学特別講義Ⅱ

    2018年4月 - 2019年3月   通年

  • 量子化学Ⅲ

    2018年4月 - 2018年9月   前期

  • 構造化学特論Ⅲ

    2017年10月 - 2018年3月   後期

  • 化学情報処理概論

    2017年10月 - 2018年3月   後期

  • 量子化学Ⅲ

    2016年4月 - 2016年9月   前期

  • 化学数学

    2016年4月 - 2016年9月   前期

  • 化学情報処理概論

    2015年10月 - 2016年3月   後期

  • 構造化学特論Ⅲ

    2015年10月 - 2016年3月   後期

  • 量子化学II

    2015年4月 - 2015年9月   前期

  • 化学情報処理概論

    2014年10月 - 2015年3月   後期

  • 化学数学

    2014年10月 - 2015年3月   後期

  • 量子化学II

    2014年4月 - 2014年9月   前期

  • 構造化学特論III

    2013年10月 - 2014年3月   後期

  • 基礎化学結合論

    2013年4月 - 2013年9月   前期

  • 量子化学II

    2013年4月 - 2013年9月   前期

  • 化学情報処理概論

    2012年10月 - 2013年3月   後期

  • 基礎化学結合論

    2012年4月 - 2012年9月   前期

  • 量子化学II

    2012年4月 - 2012年9月   前期

  • 構造化学特論III

    2011年10月 - 2012年3月   後期

  • 化学数学

    2011年10月 - 2012年3月   後期

  • コアセミナー

    2011年4月 - 2011年9月   前期

  • 基礎化学結合論

    2011年4月 - 2011年9月   前期

  • 量子化学II

    2011年4月 - 2011年9月   前期

  • 化学情報処理概論

    2010年10月 - 2011年3月   後期

  • 量子化学II

    2010年4月 - 2010年9月   前期

  • 基礎化学結合論

    2010年4月 - 2010年9月   前期

  • 物理化学系特論III

    2009年10月 - 2010年3月   後期

  • 基礎化学結合論

    2009年4月 - 2009年9月   前期

  • 最先端化学

    2009年4月 - 2009年9月   前期

  • 量子化学II

    2009年4月 - 2009年9月   前期

  • 化学情報処理概論

    2008年10月 - 2009年3月   後期

  • コアセミナー

    2008年4月 - 2008年9月   前期

  • 量子化学II

    2008年4月 - 2008年9月   前期

  • 物理化学系特論III

    2007年10月 - 2008年3月   後期

  • 化学数学

    2007年10月 - 2008年3月   後期

  • 量子化学II

    2007年4月 - 2007年9月   前期

  • 最先端化学

    2007年4月 - 2007年9月   前期

  • 化学数学

    2006年10月 - 2007年3月   後期

  • 化学情報処理概論

    2006年10月 - 2007年3月   後期

  • 量子化学II

    2006年4月 - 2006年9月   前期

  • コアセミナー

    2006年4月 - 2006年9月   前期

  • 化学情報処理概論

    2005年10月 - 2006年3月   後期

  • 物理化学系特論III

    2005年10月 - 2006年3月   後期

  • 物理化学系特論III

    2005年10月 - 2006年3月   後期

  • 量子化学II

    2005年4月 - 2005年9月   前期

  • 最先端化学

    2005年4月 - 2005年9月   前期

  • 量子化学II

    2004年4月 - 2004年9月   前期

  • 基礎化学結合論

    2003年10月 - 2004年3月   後期

  • 物理化学系特論III

    2003年10月 - 2004年3月   後期

  • 量子化学II

    2003年4月 - 2003年9月   前期

▼全件表示

FD参加状況

  • 2021年3月   役割:参加   名称:【物理学FD】ハイブリッド講義の実践例と講義活性化

    主催組織:部局

  • 2020年12月   役割:参加   名称:【オンライン配信】新型コロナウィルス感染拡大状況での学生のメンタルヘルス

    主催組織:部局

  • 2011年3月   役割:参加   名称:化学部門FD・HD

    主催組織:学科

  • 2010年12月   役割:参加   名称:理学研究院FD・HD

    主催組織:部局

  • 2010年3月   役割:参加   名称:化学部門FD・HD

    主催組織:学科

  • 2010年3月   役割:参加   名称:理学研究院FD・HD

    主催組織:部局

  • 2009年3月   役割:司会   名称:化学部門FD・HD

    主催組織:学科

  • 2008年3月   役割:参加   名称:化学部門FD・HD

    主催組織:学科

  • 2007年3月   役割:参加   名称:化学部門FD・HD

    主催組織:学科

  • 2006年3月   役割:企画   名称:化学部門FD・HD

    主催組織:学科

  • 2005年3月   役割:参加   名称:化学部門FD・HD

    主催組織:学科

  • 2004年3月   役割:参加   名称:化学部門FD・HD

    主催組織:学科

  • 2003年4月   役割:参加   名称:不明

    主催組織:全学

▼全件表示

他大学・他機関等の客員・兼任・非常勤講師等

  • 2006年  名古屋大学理学研究科  区分:集中講義  国内外の区分:国内 

    学期、曜日時限または期間:後期、12月

  • 2005年  京都大学理学研究科  区分:集中講義  国内外の区分:国内 

    学期、曜日時限または期間:後期、12月

  • 2003年  東京大学工学系研究科  区分:集中講義  国内外の区分:国内 

    学期、曜日時限または期間:後期、12月

その他教育活動及び特記事項

  • 2011年  クラス担任  全学

  • 2010年  クラス担任  全学

  • 2009年  クラス担任  全学

  • 2008年  クラス担任  全学

  • 2007年  クラス担任  全学

  • 2006年  クラス担任  全学

  • 2005年  クラス担任  全学

  • 2004年  クラス担任  全学

  • 2003年  クラス担任  全学

▼全件表示

学内運営に関わる各種委員・役職等

  • 2021年5月 - 2023年4月   全学 入学試験実施委員会委員

  • 2021年4月 - 現在   学部 理学部教務委員会委員

  • 2021年4月 - 現在   学府 理学府教務委員会委員

  • 2021年3月 - 2022年2月   その他 九州支部・支部長

  • 2020年4月 - 2021年3月   部門 部門長・専攻長・学科長

  • 2017年1月 - 現在   全学 教育改革推進本部委員

  • 2013年7月 - 2019年3月   全学 教育企画委員会理学研究院委員

  • 2010年7月 - 2019年3月   学部 副学部長

  • 2010年7月 - 2019年3月   研究院 副研究院長(教務、大学院教育担当)

  • 2010年7月 - 2019年3月   学府 副学府長

  • 2010年4月 - 2019年3月   学府 フロントリサーチャー育成プログラム・プログラムマネージャー、運営委員

  • 2010年4月 - 2012年3月   全学 大学院共通教育専門委員会

  • 2010年4月 - 2012年3月   全学 21世紀プログラム専門委員会委員

  • 2009年4月 - 2011年3月   全学 産業技術数理研究センター委員会委員

  • 2009年4月 - 2010年3月   部門 部門長

  • 2009年4月 - 2010年3月   部門 学科長

  • 2009年4月 - 2010年3月   部門 専攻長

  • 2007年4月 - 2009年3月   研究院 点検評価委員

  • 2007年4月 - 2008年3月   全学 情報統括本部全学情報環境利用委員会

  • 2006年4月 - 2007年3月   部門 教務主任

  • 2006年4月 - 2007年3月   全学 九州大学情報基盤センター学内共同利用運営委員

  • 2005年11月 - 2010年3月   学府 フロントリサーチャー育成プログラム副プログラムマネージャー、運営委員

  • 2005年4月 - 2006年3月   学部 理学部教務委員

  • 2004年4月 - 2006年3月   研究院 理学研究院新キャンパス委員

  • 2004年4月 - 2006年3月   全学 九州大学情報基盤センター全国共同利用運営委員

▼全件表示