Kyushu University Academic Staff Educational and Research Activities Database
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Kazunari Yoshizawa Last modified date:2019.03.29



Graduate School
Undergraduate School


E-Mail
Homepage
http://trout.scc.kyushu-u.ac.jp/yoshizawaJ/index.html
http://trout.scc.kyushu-u.ac.jp/
Our research group uses quantum mechanics to look at the electronic properties and reactivities of molecules and molecular assemblies. We are interested in a detailed understanding of structure-function relationships in a wide range of subjects in chemistry, material science, and biochemistry.
Below is a list of areas where we are now concentrating our research efforts.
To fulfill these purposes we carry out molecular orbital calculations and band structure calculations at various levels of theory. .
Phone
092-802-2529
Fax
092-802-2528
Academic Degree
Dr. of Engineering
Country of degree conferring institution (Overseas)
No
Field of Specialization
QuanTum chemistry
Total Priod of education and research career in the foreign country
00years00months
Outline Activities
Our research group uses quantum mechanics to look at the electronic properties
and reactivities of molecules and molecular assemblies. We are interested
in a detailed understanding of structure-function relationships in a wide
range of subjects in chemistry, material science, and biochemistry. Below is
a list of areas where we are now concentrating our research efforts. To fulfill
these purposes we carry out molecular orbital calculations and band structure
calculations at various levels of theory.

(1) Electronic and magnetic properties of molecules and solids
(2) Novel functions based on nanostructures and surfaces
(3) Biochemical reactions in metalloenzyme active sites
(4) Catalytic reactions mediated by transition metal complexes
(5) Structures and reactions of organosilicon compounds
Research
Research Interests
  • Theoretical study of adhesion
    keyword : Quantum chemistry, Adhesion, Interfacial phenomenon, Density functional based tight-binding, Molecular dynamics
    2011.04~2018.06.
  • Electronic and magnetic properties of molecules and solids
    keyword : quantum chemistry, molecular device, Landauer model, molecular orbital method, conductance
    2002.04Electronic and magnetic properties of molecules and solids.
  • Novel functions based on nanostructures and surfaces
    keyword : quantum chemistry, superconductivity, Jahn-Teller effect, vibronic interaction
    1995.04Novel functions based on nanostructures and surfaces.
  • Biochemical reactions in metalloenzyme active sites
    keyword : quantum chemistry, cytochrome P450, methane monooxygenase, metalloenzyme, bioinorganic chemistry
    1993.04Biochemical reactions in metalloenzyme active sites.
Current and Past Project
  • Studies on Nano Chemistry are in Progress.
Academic Activities
Books
1. Kazunari Yoshizawa, Magnetic Properties of Organic Materials, Marcel Dekker, P. M. Lahti 編、分担執筆, 1999.01.
Papers
1. Y. Saegusa, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima, NH Tautomerism of a Quadruply-Fused Porphyrin–Rigid Fused Structure Delays the Proton Transfer, J. Phys. Chem. B, 10.1021/acs.jpcb.7b10945, 2018.01.
2. M. H. Mahyuddin, T. Tanaka, Y. Shiota, A. Staykov, K. Yoshizawa, Methane Partial Oxidation over [Cu2(μ-O)]2+ and [Cu3(μ-O)3]2+ Active Species in Large-Pore Zeolites, ACS Catal, 10.1021/acscatal.7b03389, 2018.01.
3. Y. Sunada, H. Ogushi, T. Yamamoto, S. Uto, M. Sawano, A. Tahara, H. Tanaka, Y. Shiota, K. Yoshizawa, H. Nagashima, Disilaruthena- and Ferra-Cyclic Complexes Containing Isocyanide Ligands as Effective Catalysts for Hydrogenation of Unfunctionalized Sterically Hindered Alkenes, J. Am. Chem. Soc., 10.1021/jacs.8b00812, 140, 4119-4134 , 2018.01.
4. T. Yamamoto, H. Mitsuno, S. Mori, S. Itoyama, Y. Shiota, K. Yoshizawa, S. Ishida, H. Furuta, Two Discrete RuCp*-Binding Modes of N-Confused Porphyrins: Peripheral π-Complex and Sitting Atop Ruthenocenophane Complex via Skeletal Transformation, Chem. Eur. J., 10.1002/chem.201801237, 24, 6742-6746, 2018.01.
5. D. Hong, Y. Tsukakoshi, H. Kotani, T. Ishizuka, K. Ohkubo, Y. Shiota, K. Yoshizawa, S. Fukuzumi, and T. Kojima, Mechanistic Insights into Homogeneous Electrocatalytic and Photocatalytic Hydrogen Evolution Catalyzed by High-Spin Ni(II) Complexes with S2N2-Type Tetradentate Ligands
, Inorg. Chem., 10.1021/acs.inorgchem.8b00881, 57, 7180-7190 , 2018.01.
6. T. Kojima, F. Ogishima, T. Nishibu, H. Kotani, T. Ishizuka, T. Okajima, S. Nozawa, Y. Shiota, K. Yoshizawa, H. Ohtsu, M. Kawano, T. Shiga, H. Oshio, Intermediate-Spin Iron(III) Complexes Having a Redox-Noninnocent Macrocyclic Tetraamido Ligand
, Inorg. Chem., 0.1021/acs.inorgchem.8b00037, 57, 9683-9695
, 2018.01.
7. Y. Sekiguchi, K. Arashiba, H. Tanaka, A. Eizawa, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi, Catalytic Reduction of Molecular Dinitrogen into Ammonia and Hydrazine Using Vanadium Complexes
, Angew. Chem. Int. Ed., 10.1002/ange.201802310, 57, 9064-9068
, 2018.01.
8. J. Catal., Aerobic Oxidation of Alkanes on Icosahedron Gold Nanoparticles
A. Staykov, T. Miwa, and K. Yoshizawa, , 10.1016/j.jcat.2018.05.017, 364, 141-153, 2018.01.
9. Y. K. Maurya, K. Noda, K. Yamasumi, S. Mori, T. Uchiyama, K. Kamitani, T. Hirai, M. Nishibori, Y. Hori, Y. Shiota, K. Yoshizawa, M. Ishida, and H. Furuta, Ground-State Copper(III) Stabilized by N-Confused/N-Linked Corroles: Synthesis, Characterization, and Redox Reactivity, J. Am. Chem. Soc., 10.1021/jacs.8b01876, 140 (22), 6883-6892, 2018.01.
10. Y. Tsuji and K. Yoshizawa, Adsorption and Activation of Methane on the (110) Surface of Rutile-Type Metal Dioxides
, J. Phys. Chem. C, 10.1021/acs.jpcc.8b03184, 122 (27), 15359-15381
, 2018.01.
11. M. H. Mahyuddin, Y. Shiota, A. Staykov, and K. Yoshizawa, Theoretical Overview of Methane Hydroxylation by Copper-Oxygen Species in Enzymatic and Zeolitic Catalysts
, Acc. Chem. Res., 10.1021/acs.accounts.8b00236, 51, 2382-2390
, 2018.01.
12. A. Staykov, S. Fukumori, K. Yoshizawa, K. Sato, T. Ishihara, and J. Kilner, Interaction of SrO-terminated SrTiO3 Surface with Oxygen, Carbon Dioxide, and Water
, J. Mater. Chem. A, 10.1039/C8TA05177A, 6, 22662-22672
, 2018.01.
13. M. H. Mahyuddin, T. Tanaka, A. Staykov, Y. Shiota, and K. Yoshizawa, Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu2O and Cu3O3 Active Species
, Inorg. Chem., 10.1021/acs.inorgchem.8b01329, 57, 10146-10152
, 2018.01.
14. Y. Sekiguchi, F. Meng, H. Tanaka, A. Eizawa, K. Arashiba, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi, Synthesis and reactivity of titanium– and zirconium–dinitrogen complexes bearing anionic pyrrole-based PNP-type pincer ligands
, Dalton Trans., 10.1039/C8DT02739K, 47, 11322-11326
, 2018.01.
15. Y. Tsuji and K. Yoshizawa, Effects of Electron-Phonon Coupling on Quantum Interference in Polyenes, J. Chem. Phys., 10.1063/1.5048955, 149, 134115/1-15, 2018.01.
16. M. H. Mahyuddin and K. Yoshizawa, DFT Exploration of Active Site Motifs in Methane Hydroxylation by Ni-ZSM-5 Zeolite
, Catal. Sci. Tech., 10.1039/C8CY01441H, 8, 5875-5885
, 2018.01.
17. H. Kotani, S. Kaida, T. Ishizuka, K. Mieda, M. Sakaguchi, T. Ogura, Y. Shiota, K. Yoshizawa, T. Kojima, Importance of the Reactant-State Potentials of Chromium(V)-Oxo Complexes to Determine the Reactivity in Hydrogen-Atom Transfer Reactions
, Inorg. Chem., 10.1021/acs.inorgchem.8b02453, 57 (21), 13929-13936
, 2018.01.
18. K. Yoshizawa, H. Murata, and H. Tanaka, Density-Functional Tight-Binding Study on the Effects of Interfacial Water in the Adhesion Force between Epoxy Resin and Alumina Surface
, Langmuir, 10.1021/acs.langmuir.8b02490, 34 (47), 14428-14438
, 2018.01.
19. C. Higuchi, H. Tanaka, and K. Yoshizawa, Molecular Understanding of the Adhesive Interactions between Silica Surface and Epoxy Resin: Effects of Interfacial Water
, J. Comput. Chem. , DOI:10.1002/jcc.25559, 40, 164-171
, 2019.01.
20. T. Toyao, Md. N. Rashed, Y. Morita, T. Kamachi, S. M. A. H. Siddiki, Md. A. Ali, A. S. Touchy, K. Kon, K. Yoshizawa, K. Shimizu, Esterification of Tertiary Amides by Alcohols Through C–N Bond Cleavage over CeO2
, ChemCatChem, 10.1002/cctc.201801098, 11, 449 , 2019.01.
21. K. Hashimoto, T. Koide, H. Shimakoshi, Y. Hori, Y. Shiota, K. Yoshizawa, and Y. Hisaeda, Redox Behaviour of β-Dihydroporphycene Cobalt Complex: Study on the Effect of Hydrogenation of the Ligand
, Dalton Trans., 10.1039/C8DT03743D, 48, 872-881, 2019.01.
22. T. Abe, Y. Hori, Y. Shiota, T. Ohta, Y. Morimoto, H. Sugimoto, T. Ogura, K. Yoshizawa, and S. Itoh, Cupric-superoxide Complex that induces a catalytic Aldol Reaction-Type C–C Bond Formation
, Commun. Chem., 10.1038/s42004-019-0115-6 , in press
, 2019.01.
23. H. Tanaka, S. Hitaoka, K. Umehara, S. Kuwata, T. Ikariya, and K. Yoshizawa, Spin-State Flexibility of a Protic Pincer-Type Iron Complex in Catalytic Disproportionation of Hydrazine via Proton-Coupled Electron Transfer, Inorg. Chem., submitted, 2017.01.
24. T. Sawaki, T. Ishizuka, Y. Shiota, H. Kotani, K. Yoshizawa, T. Kojima, Trapping MLCT Excited State of a Ruthenium(II) Complex with Proton-Coupled Electron Transfer toward Photocatalytic Hydrogen Evolution and Hydrogenation of Aldehydes
, Eur. J. Inorg. Chem., submitted, 2017.01.
25. T. Kojima, H. Kotani, D. Hong, K. Satonaka, T. Ishizuka, S. Itoyama, Y. Shiota, K. Yoshizawa, Mechanistic Insight into Dioxygen Evolution from Diastereomeric μ-Peroxo Dinuclear Co(III) Complexes Based on Stoichiometric Electron-Transfer Oxidation
, Inorg. Chem., 10.1021/jacs.6b03785, submitted, 2017.01.
26. K. Ikeda, Y. Hori, Y. Shiota, M. H. Mahyuddin, A. Staykov, T. Matsumoto, K. Yoshizawa, and S. Ogo , Theoretical Study of Dual Catalytic Cycles for H2 and H2O Oxidations by a Half-Sandwich Iridium Complex
, ACS Catal., submitted, 2018.01.
27. M. H. Mahyuddin, Y. Shiota, and K. Yoshizawa, Methane Selective Oxidation to Methanol Catalyzed by Metal-Exchanged Zeolites: A Review of Active Sites and Their Reactivity
, Catal. Sci. Tech., submitted , 2018.01.
28. M. A. Abdel-Rahman, N. Al-Hashemi, M. F. Shibl, K. Yoshizawa, and A. M. El-Nahas, Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Biofuel Additives
, Sci. Rep., submitted, 2018.01.
29. Y. Hori, Y. Shiota, T. Ida, K. Yoshizawa, and M. Mizuno, Local structures and electronic properties of In atoms in In-doped ZnO
, Thin Solid Films, submitted, 2018.01.
30. M. A. Abdel-Rahman, T. M. El-Gogary, N. Al-Hashemi, M. F. Shibl, K. Yoshizawa, and A. M. El-Nahas, Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical
, submitted, 2018.01.
31. Y. Tsuji, W. Hashimoto, and K. Yoshizawa, Lithium-Richest Phase of Lithium Tetrelides Li17/Tt4 (Tt = Si, Ge, Sn, and Pb) as an Electride
, Chem. Sci., submitted, 2018.01.
32. R. K. Singha, Y. Tsuji, M. H. Mahyuddin, and K. Yoshizawa, Activation of Methane at Metal-Support Interface of Ni4-CeO2(111) Catalyst: A Theoretical Study
, J. Phys. Chem. C., submitted, 2018.01.
33. H. Shimomura, M. Horimoto, H. Kotani, T. Ishizuka, Y. Shiota, K. Yoshizawa, and T. Kojima, Fundamental Electron-Transfer and Proton-Coupled Electron Transfer Properties of Isolated Ru(IV)-Oxo Complexes
, J. Am. Chem. Soc., , submitted, 2018.01.
34. Y. Tsuji, Y. Kitamura, M. Someya, T. Takano, M. Yaginuma, K. Nakanishi, and K. Yoshizawa, Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite
, J. Phys. Chem. C., submitted, 2019.01.
35. Y. Hori, Y. Shiota, and K. Yoshizawa, Mechanistic Insights into Radical Chain Reactions of Methane Oxidation by Molecular Oxygen
, J. Phys. Chem. C., to be submitted , 2019.01.
36. Yoshizawa Kazunari, Yoshihito Shiota, Acid-Base Properties of a Freebase Form of a Quadruply-Ring-Fused Porphyrin—Stepwise Protonation Induced by Rigid Ring-Fused Structure, J. Org. Chem., 10.1021/acs.joc.6b02419, 82 (1), 322-330, 2017.04.
37. Aleksandar Tsekov Staykov, Electrical Conductance and Diode-Like Behavior of Substituted Azulene
, Phys. Chem. C, 10.1021/acs.jpcc.6b10339, 121 (5) , 2504-2511, 2017.04.
38. Yoshizawa Kazunari, Takashi Kamachi, Redox Potentials of Cobalt Corrinoids with Axial Ligands Correlate with Heterolytic Co–C Bond Dissociation Energies
, Inorg. Chem., 10.1021/acs.inorgchem.6b02482, 56 (4), 1950-1955
, 2017.04.
39. Yoshizawa Kazunari, Yoshihito Shiota, Synergy of Electrostatic and van der Waals Interactions in the Adhesion of Epoxy Resin with Carbon-Fiber and Glass Surfaces, Bull. Chem. Soc. Jpn., 10.1246/bcsj.20160426, 90, 00-5005
, 2017.04.
40. Yoshizawa Kazunari, Yoshihito Shiota, σ-CAM Mechanisms for the Hydrogenation of Alkenes by cis- and trans-Disilametallacyclic Carbonyl Complexes (M = Fe, Ru, Os): Experimental and Theoretical Studies
, Bull. Chem. Soc. Jpn., 10.1246/bcsj.20170004, in press
, 2017.04.
41. Yoshizawa Kazunari, Yoshihito Shiota, Thermodynamics and Photodynamics of a Monoprotonated Porphyrin Directly Stabilized by Hydrogen Bonding with Polar Protic Solvents
, Chem. Eur., 10.1002/chem.201606012, 23 (19), 4669-4679
, 2017.04.
42. Yoshizawa Kazunari, Hiromasa Tanaka, Remarkable Catalytic Activity of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing N-Heterocyclic Carbene-Based PCP-Pincer Ligand toward Nitrogen Fixation under Ambient Reaction Conditions, Nature Commun., 10.1038/ncomms14874, 8, 14874/1-12, 2017.04.
43. Yoshizawa Kazunari, Hiromasa Tanaka, Phenylamine-functionalized mesoporous silica supported PdAg nanoparticles: a dual heterogeneous catalyst for the formic acid/CO2-mediated chemical hydrogen delivery/storage, Chem. Commun., 10.1039/C7CC00864C, in press, 2017.04.
44. Yoshizawa Kazunari, Yoshihito Shiota, Persistent Four-Coordinate Iron-Centered Radical Stabilized by π-Donation, Chem. Sci., 10.1039/C5SC02601F, 7, 191-198, 2016.04.
45. Yoshizawa Kazunari, Yoshihito Shiota, Heterometallic FeIII/K coordination polymer with a wide thermal hysteretic spin transition around room temperature, Chem. Eur. J., 10.1002/chem.201503392, 22, 532-538, 2016.04.
46. Yoshizawa Kazunari, Takashi Kamachi, Yoshihito Shiota, Hiromasa Tanaka, Synthesis and Structure of a Water-soluble m-h1: h1-N2 Dinuclear RuII Complex with a Polyamine Ligand, Chem. Lett., 10.1246/cl.151004, 45, 149-151, 2016.04.
47. Yoshizawa Kazunari, Takashi Kamachi, Intraprotein transmethylation via a CH3-Co(III) species in myoglobin reconstituted with a cobalt corrinoid complex, Dalton Trans., 10.1039/C5DT04109K, 45, 3277-3284, 2016.04.
48. Yoshizawa Kazunari, Yoshihito Shiota, A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-field N2O4 Coordination Octahedron, Chem. Eur. J., 10.1002/chem.201504883, 22, 1253-1257, 2016.04.
49. Yoshizawa Kazunari, Takashi Kamachi, Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin, Inorg. Chem., 10.1021/acs.inorgchem.5b02598, 55, 1287-1295, 2016.04.
50. Yoshizawa Kazunari, The chemistry of benzodisilacyclobutenes and benzobis(disilacyclobutene)s: New development of
transition-metal-catalyzed reactions, stereochemistry and theoretical studies, Dalton Trans., 10.1039/C5DT04569J, 45, 3210-3235, 2016.04.
51. Yoshizawa Kazunari, Yoshihito Shiota, Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoⅢ-Pyridylmethylamine Complex, Inorg. Chem., 10.1021/acs.inorgchem.5b02336, 55, 1154-1164, 2016.04.
52. Yoshizawa Kazunari, Takashi Kamachi, Low-mode conformational search method with semiempirical quantum mechanical calculations: application to enantioselective organocatalysis, J. Chem. Inf. Mod., 10.1021/acs.jcim.5b00671, 56, 347-353, 2016.04.
53. Yoshizawa Kazunari, Yoshihito Shiota, Takashi Kamachi, Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations, Inorg. Chem., 10.1021/acs.inorgchem.5b02603, 55, 2771-2775, 2016.04.
54. Yoshizawa Kazunari, Thermal behavior of benzobis(tetraethyldisilacyclobutene)
, Zeitschrift für Naturforschung B, 10.1515/znb-2015-0155, 71, 227-230 , 2016.04.
55. Yoshizawa Kazunari, Yoshihito Shiota, Formation and high reactivity of anti-dioxo form of high-spin μ-oxodioxodiiron(IV) as the active species that cleavages strong C-H bonds, Chem. Eur. J., 10.1002/chem.201600048, 22, in press, 2016.04.
56. Yoshizawa Kazunari, Yoshihito Shiota, Takashi Kamachi, Superior Thermoelasticity and Shape-Memory Nanopores in a Porous Supramolecular Organic Framework
, Nature Commun., in press , 2016.04.
57. Yoshizawa Kazunari, First-Principals Calculations of Electron Transport Through Azulene
, J. Phys. Chem. C, in press , 2016.04.
58. Yoshizawa Kazunari, Hiromasa Tanaka, Interplay between Theory and Experiment for Ammonia Synthesis by Transition Metal Complexes
, Acc. Chem. Res., in press , 2016.04.
59. Yoshizawa Kazunari, Hiromasa Tanaka, Unsymmetrical PNP-Pincer Type Phosphaalkene Ligands Protected by a Fused-Ring Bulky Eind Group: Synthesis and Applications to Rh(I) and Ir(I) Complexes, Organometallics, 10.1021/acs.organomet.6b00113, 35, 1526-1533, 2016.04.
60. Yoshizawa Kazunari, Yoshihito Shiota, Computational Study of Cyclobutane-1,3-diylidene Dicarbenes: Ground-State Spin Multiplicity and New Strategy Toward the Synthesis of Bicyclo[1.1.0]but-1(3)-enes, Bull. Chem. Soc. Jpn. , in press, 2016.04.
61. Yoshizawa Kazunari, Yoshihito Shiota, The Role of Coulombic Interactions for Spin Crossover Behaviors and Crystal Structural Transformation in Novel Anionic Fe(III) Complexes from a π-Extended ONO Ligand, Crystals, 10.3390/cryst6050049, 6, 49-64, 2016.04.
62. Yoshizawa Kazunari, Takashi Kamachi, Computational Mutation Study on the Role of Catalytic Residues in Coenzyme B12-Dependent Diol Dehydratase, Bull. Chem. Soc. Jpn., in press, 2016.04.
63. Yoshizawa Kazunari, Energetic Mechanism of Cytochrome c - Cytochrome c Oxidase Electron Transfer Complex Formation under Turnover Conditions Revealed by Mutational Effects and Docking Simulation, J. Biol. Chem., in press, 2016.04.
64. Yoshizawa Kazunari, Hiromasa Tanaka, Catalytic transformation of molecular dinitrogen into ammonia and hydrazine by using iron-dinitrogen complexes bearing anionic PNP-pincer ligand, Nature Commun., in press, 2016.04.
65. Yoshizawa Kazunari, Yoshihito Shiota, Mechanistic Insights into C-H Oxidations by Ruthenium(III)-Pterin Complexes: Impact of Basicity of the Pterin Ligand and Electron Acceptability of the Metal Center on the Transition States, J. Am. Chem. Soc., in press, 2016.04.
66. Yoshizawa Kazunari, Yoshihito Shiota, An Azulene-Fused Tetracene Diimide with a Small HOMO-LUMO Gap
, ChemPlusChem, 10.1002/cplu.201600356, 81-86
, 2016.04.
67. Yoshizawa Kazunari, Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt-Dinitrogen Complexes Bearing Anionic PNP-Pincer Ligand, Angew. Chem. Int. Ed., 10.1002/anie.201606090, 55, 14291-14295, 2016.04, The direct formation of ammonia from moleculardinitrogen under mild reaction conditions was achieved byusing new cobalt dinitrogen complexes bearing an anionicPNP-type pincer ligand. Up to 15.9 equivalents of ammoniawere produced based on the amount of catalyst together with1.0 equivalent of hydrazine (17.9 equiv of fixednitrogenatoms).
68. Yoshizawa Kazunari, Hiromasa Tanaka, Azaferrocene-Based PNP-type Pincer Ligand: Synthesis of Molybdenum, Chromium, and Iron Complexes and Reactivity toward Nitrogen Fixation
, Eur. J. Inorg. Chem., 10.1002/ejic.201601051, 4856-4861 , 2016.04.
69. Yoshizawa Kazunari, A Ruthenium(III)-Oxyl Complex Bearing a Strong Radical Character
, Angew. Chem. Int. Ed., 10.1002/anie.201607861, 55, 14041-14045, 2016.04.
70. Yoshizawa Kazunari, Yoshihito Shiota, Push-pull fluorenones and benzazulenequinones: unprecedented regioselective [4 + 2] and [2 + 2] cycloadditions of benzopentalenequinone derivative and alkynes bearing an aniline moiety
, Tetrahedron Lett., 10.1016/j.tetlet.2016.09.002, 57, 4604-4607 , 2016.04.
71. Yoshizawa Kazunari, Takashi Kamachi, Thermally induced intra-carboxyl proton shuttle in a molecular rack-and-pinion cascade achieving macroscopic crystal deformation
, Angew. Chem. Int. Ed., 10.1002/anie.201607886, 55, 14628-14632 , 2016.04.
72. Yoshizawa Kazunari, Yoshihito Shiota, Push-pull fluorenones and benzazulenequinones: regioselective [4 + 2] and [2 + 2] cycloadditions of benzopentalenequinone derivative and alkynes bearing an aniline moiety
, Tetrahedron Lett., 10.1016/j.tetlet.2016.09.002, 57, 4604-4607 , 2016.04.
73. Yoshizawa Kazunari, Yoshihito Shiota, Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by a Chirality-Assisted Preparative Method
, J. Am. Chem. Soc., 10.1021/jacs.6b05089, 138 (43), 14170-14173 , 2016.04.
74. Yoshizawa Kazunari, Electrical conductivity of dithiophene-based diblock molecular Junctions
, Comp. Theoret. Chem., 10.1016/j.comptc.2016.11.012, 1099, 64-74, 2016.04.
75. Yoshizawa Kazunari, Hiromasa Tanaka, A Platinum(0) Complex with a Square Planar Geometry
, Angew. Chem. Int. Ed., 10.1002/anie.201609515, in press
, 2016.04.
76. Yoshizawa Kazunari, Yoshihito Shiota, Aleksandar Tsekov Staykov, Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, and Cu)
, ACS Catal., 10.1021/acscatal.6b01721, in press , 2016.04.
77. Yoshizawa Kazunari, Yoshihito Shiota, Hiromasa Tanaka, Theoretical Study of the Catalytic Hydrogenation of Alkenes by a Disilaferracyclic Complex: Can the Fe-Si s-Bond-assisted Activation of H-H Bonds Allow Development of an Efficient Catalysis of Iron?
, J. Org. Chem., 10.1021/acs.joc.6b01961, in press
, 2016.04.
78. Yoshizawa Kazunari, Takashi Kamachi, TiO2-Supported Re as a General and Chemoselective Heterogeneous Catalyst for Hydrogenation of Carboxylic Acids to Alcohols, Chem. Eur. J., in press
, 2016.04.
79. Yoshizawa Kazunari, Takashi Kamachi, Anisotropic Change in Magnetic Susceptibility of a Dynamic Single Crystal of Cobalt(II) Complex, Angew. Chem. Int. Ed. , in press, 2016.04.
80. Yoshizawa Kazunari, Yoshihito Shiota, Selective Carbon Dioxide Adsorption of ε-Keggin-type Zincomolybdate-based Purely-Inorganic 3D Frameworks , J. Mater. Chem. A, 10.1039/C4TA05496B, , 3, 746-755
, 2015.04.
81. Yoshizawa Kazunari, Yoshihito Shiota, A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage, Nature Commun., 10.1038/ncomms6955, , 6, 5955/1-6
, 2015.04.
82. Yoshizawa Kazunari, Yoshihito Shiota, Formation and Characterization of a Reactive Chromium(V)-Oxo Complex: A Mechanistic Insight into Hydrogen-Atom Transfer Reactions, Chem. Sci., 10.1039/C4SC02285H, , 6, 945-955
, 2015.04.
83. Yoshizawa Kazunari, Yoshihito Shiota, Controlling the Redox Properties of a Pyrroloquinolinequinone (PQQ) Derivative in a Ruthenium(II) Coordination Sphere
, Dalton Trans., 10.1039/C4DT03358B, , in press, 2015.04.
84. Yoshizawa Kazunari, Yoshihito Shiota, Mechanistic Study of Methanol Oxidation by RuIV–oxo complexes
, J. Porphyrins Phthalocyanines., , in press , 2015.04.
85. Yoshizawa Kazunari, Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles
, Catal. Today, 10.1016/j.cattod.2014.04.009, , 248, 142-148
, 2015.04.
86. Takashi Kamachi, Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production
, J. Phys. Chem. C, 10.1021/acs.jpcc.5b01325, , 119, 8748-8754
, 2015.04.
87. Yoshizawa Kazunari, Cobalt-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Reaction Conditions , Chem. Eur. J., 10.1002/chem.201501088, , 21, 8905-8909 (2015)., 2015.04.
88. Yoshizawa Kazunari, Catalytic Reduction of Dinitrogen into Ammonia by Use of Molybdenum-Nitride Complexes Bearing Tridentate Triphosphine as Catalysts
, J. Am. Chem. Soc., 110.1021/jacs.5b02579, , 137, 5666-5669, 2015.04.
89. Yoshizawa Kazunari, Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum-dinitrogen complexes: unique behavior of ferrocene moiety as redox active site
, Chem. Sci. , 10.1039/C5SC00545K, , 6, 3940-3951, 2015.04.
90. Yoshizawa Kazunari, Yoshihito Shiota, Hiromasa Tanaka, Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex, Inorg. Chem., 10.1021/acs.inorgchem.5b00394, 54 , 7181-7191 , 2015.04.
91. Yoshizawa Kazunari, Synergic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid, Chem. Eur. J., , in press
, 2015.04.
92. Yoshizawa Kazunari, Yoshihito Shiota, cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: OsV(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand, Inorg. Chem., 10.1021/acs.inorgchem.5b01083, 54, 7073-7082 , 2015.04.
93. Yoshizawa Kazunari, Takashi Kamachi, Formation and Nitrile Hydrogenation Performance of Ru Nanoparticles on a K-doped Al2O3 Surface, Phys. Chem. Chem. Phys. , 10.1039/C5CP03456F, 17, 24791-24802 , 2015.04.
94. Yoshizawa Kazunari, Yoshihito Shiota, Redox Non-Innocent Behavior of Tris(2-Pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation, J. Am. Chem. Soc., 10.1021/jacs.5b06237, 137, 11222-11225 , 2015.04.
95. Yoshizawa Kazunari, Molecular design of electron transport with orbital rule: toward conductance-decay free molecular
junctions, Phys. Chem. Chem. Phys., 10.1039/C5CP05423K, 17, 32099-32110, 2015.04.
96. Yoshizawa Kazunari, Yoshihito Shiota, Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II)
complex, Nature Commun., 10.1038/ncomms9810, 6, 8810/1-7, 2015.04.
97. Yoshizawa Kazunari, Yoshihito Shiota, Hydrogen Atom Abstraction Reactions Independent of C-H Bond Dissociation Energies of Organic Substrates in Water: Significance of Oxidant-Substrate Adduct Formation, Chem. Sci., 10.1039/C3SC53002G, , 5, 1429-1436, 2014.04.
98. Yoshizawa Kazunari, Takashi Kamachi, Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis
, Org. Lett., 10.1021/ol4033545, , 16, 472-472, 2014.04.
99. Yoshizawa Kazunari, Takashi Kamachi, Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis
, Org. Lett., 10.1021/ol4033545, , 16, 472-472, 2014.04.
100. Yoshizawa Kazunari, Mechanism of N–H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I)
, Organometallics, 10.1021/om401053j, , 33, 715-721, 2014.04.
101. Yoshizawa Kazunari, Unique Behavior of Dinitrogen-Bridged Dimolybdenum Complexes Bearing PNP Pincer Ligand toward Catalytic Reduction of Molecular Dinitrogen into Ammonia, Nature Commun, 10.1038/ncomms4737, , 5, 3737/1-11, 2014.04.
102. Yoshizawa Kazunari, Yoshihito Shiota, Roles of Carboxylate Donors in O-O Bond Scission of Peroxodiiron(III) to High-Spin Oxodiiron(IV) with a New Carboxylate-Containing Dinucleating Ligand, Chem. Sci., 10.1039/C3SC51541A , , in press, 2014.04.
103. Yoshizawa Kazunari, Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles, Ctal. Today, , in press , 2014.04.
104. Yoshizawa Kazunari, Yoshihito Shiota, DFT Study of the Mechanism for Methane Hydroxylation by Soluble Methane Monooxygenase (sMMO): Effects of Oxidation State, Spin State, and Coordination Number, Dalton Trans. , 10.1039/C2DT31304A, , 42, 1011-1023, 2013.04.
105. Yoshizawa Kazunari, Yoshihito Shiota, Thiophene-Fused Bisdehydro[12]annulene that Undergoes the [2+2] Alkyne Cycloaddition by Either Light or Heat
, J. Am. Chem. Soc., 10.1021/ja3126849, , 135, 1731-1734 , 2013.04.
106. Yoshizawa Kazunari, Yoshihito Shiota, Heteronuclear RuIIAgI Complexes Having a Pyrroloquinolinequinone (PQQ) Derivative as a Bridging Ligand, Inorg. Chem., 10.1021/ic302617b, , 52, 2274-2276 , 2013.04.
107. Yoshizawa Kazunari, Complete Photochromic Structural Change of Ruthenium(II)-Diimine Complexes Based on the Control of the Excited States by Metallation , Chem. Eur. J. , 10.1002/chem.201300437, , 19, 8978-8990 , 2013.04.
108. Yoshizawa Kazunari, Yoshihito Shiota, Multiply-Fused Porphyrins—Effects of Extended π-Conjugation on the Optical and Electrochemical Properties
, Chem. Commun. , 10.1039/C3CC42831A, , 49, 5939-5941 , 2013.04.
109. Yoshizawa Kazunari, Yoshihito Shiota, Role of Tyrosine Residue in Methane Activation at the Dicopper Site of pMMO: A DFT Study, Inorg. Chem. , 10.1021/ic400417d, , 52, 7907-7917 , 2013.04.
110. Yoshizawa Kazunari, Yoshihito Shiota, Bipod Dicyano Anchor Unit for Single Molecular Spintronic Devices, ChemPhysChem, 10.1002/cphc.201300136, , 14, 2470-2475
, 2013.04.
111. Yoshizawa Kazunari, Asymmetric Diarylethene as a Dual-Functional Device Combining Switch and Diode, Bull. Chem. Soc. Jpn., , in press, 2013.04.
112. Yoshizawa Kazunari, Facile N–H Bond Cleavage of Ammonia by an Iridium Complex Bearing a Non-innocent PNP-Pincer Type Phosphaalkene Ligand, J. Am. Chem. Soc. , 10.1021/ja407163z, , 135, 11791-11794, 2013.04.
113. Yoshizawa Kazunari, Yoshihito Shiota, Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds, J. Chem. Theor. Comp., 10.1021/ct400415r, , in press, 2013.04.
114. Yoshizawa Kazunari, Yoshihito Shiota, Multi-Step Spin Crossover Accompanied by Symmetry Breaking in an Fe(III) Complex: Crystallographic Evidence and DFT Studies, Chem. Eur. J. , 10.1002/chem.201302272, , 19, 12948-12952 , 2013.04.
115. Yoshizawa Kazunari, Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal–Oxo Species
, Bull. Chem. Soc. Jpn., 10.1246/bcsj.20130127 , , 86, 1083-1116
, 2013.04.
116. Yoshizawa Kazunari, Takashi Kamachi, Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom, J. Phys. Chem. C, 10.1021/jp408269s, , 117, 22967-22973, 2013.04.
117. Yoshizawa Kazunari, Yoshihito Shiota, Light-induced Spin-crossover Actuated Single-chain Magnet
, Nature Commun., 10.1038/ncomms3826, , 4, 2826/1-6, 2013.04.
118. Yoshizawa Kazunari, Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin, J. Phys. Chem. C , 10.1021/jp407835d, , 117, 24830-24835 , 2013.04.
119. Yoshizawa Kazunari, Yoshihito Shiota, Hydrogen Atom Abstraction Reactions Independent of C-H Bond Dissociation Energies of Organic Substrates in Water: Significance of Oxidant-Substrate Adduct Formation
, Chem. Sci. , 10.1039/C3SC53002G, , in press
, 2013.04.
120. Yoshizawa Kazunari, Takashi Kamachi, Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis, Org. Lett. , 10.1021/ol4033545 , , in press
, 2013.04.
121. Yoshizawa Kazunari, Initial Step of B12-Dependent Enzymatic Catalysis: Energetic Implications Regarding Involvement of One-electron Reduced Form of Adenosylcobalamin Cofactor, Journal of Biological Inorganic Chemistry, , 17, 293-300 , 2012.04.
122. J. Li, and K. Yoshizawa, Mechanistic Insight into the Cleavage of an Aromatic C–C Bond by Tungsten, Chemistry-A European Journal, , 18,783-787 , 2012.04.
123. X. Li, A. Staykov, and K. Yoshizawa, Orbital Views on Electron Transport Properties of Cyclophanes: Insight into Intermolecular Transport, Bulletin of the Chemical Society of Japan, , 85, 181-188, 2012.04.
124. Y. Tsuji, A. Staykov, and K. Yoshizawa, Molecular Rectifier Based on π-π Stacked Charge Transfer Complex
, J. Phys. Chem. C, , 116, 2575-2580, 2012.04.
125. P. M. Kozlowski, M. Kumar, T. Kamachi, and K. Yoshizawa, Reductive Elimination Reaction Pathway for Methylcobalamin-mediated Homocysteine to Methionine Conversion: Mechanistic Ramifications for the Catalytic Cycle of Cobalamin-Dependent Methionine Synthase
, J. Biol. Inorg. Chem., , 17, 611-619, 2012.04.
126. T. Liu, D.-P. Dong, S. Kanegawa, S. Kang, O. Sato, Y. Shiota, K. Yoshizawa, S. Hayami, S. Wu, and C.-Y. Duan, Reversible Electron Transfer in a Linear {Fe2Co} Trinuclear Complex Induced by Thermal Treatment and Photoirradiation, Angew. Chem., Int. Ed., , 51, 4367-4370, 2012.04.
127. T. Hatanaka, Y. Ohki, T. Kamachi, T. Nakayama, K. Yoshizawa, M. Katada, and K. Tatsumi, Naphthalene and Anthracene Complexes Sandwiched by Two Cp*FeI Fragments: Strong Electronic Coupling Between the FeI Centers
, Chem. Asian J., , 7, 1231-1242 , 2012.04.
128. T. Nakayama, T. Kamachi, K. Jitsumori, R. Omi, K. Hirotsu, N. Esaki, T. Kurihara, and K. Yoshizawa, Substrate Specificity of Fluoroacetate Dehalogenase: An Insight from Crystallographic Analysis, Fluorescence Spectroscopy, and Theoretical Computations
, Chem. Eur. J., , 18, 8392-8402 , 2012.04.
129. T. Semoto, Y. Tsuji, and K. Yoshizawa, Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin: Effects of Surface Water
, Bull. Chem. Soc. Jpn., , 85, 672-678 , 2012.04.
130. H. Tanaka, Y. Shiota, K. Hori, A. Naka, M. Ishikawa, and K. Yoshizawa, Substituent Effects in Thermal Reactions of a Silene with Silyl-Substituted Alkynes: A Theoretical Study
, Organometallics, , 31, 4737-4747 , 2012.04.
131. Y. Tsuji, A. Staykov, and K. Yoshizawa, Orbital Determining Spintronic Propertie of a π-Conjugated System
, J. Phys. Chem. C, , 116, 16325-16332, 2012.04.
132. A. Staykov, T. Nishimi, K. Yoshizawa, and T. Ishihara, Oxygen Activation on Nanometer-Size Gold Nanoparticles
, J. Phys. Chem. C, , 116, 15992-16000, 2012.04.
133. A. Staykov, X. Li, Y. Tsuji, and K. Yoshizawa, Current Rectification in Nitrogen and Boron Doped Nanographenes and Cyclophanes
, J. Phys. Chem. C, , 116, 18451-18459 , 2012.04.
134. T. Kamachi, T. Nishimi, and K. Yoshizawa, Quantum mechanical/molecular mechanical study of a mechanism for heme oxidation by heme oxygenase, Dalton Trans., , 41, 11642-11650 , 2012.04.
135. K. Yoshizawa, An Orbital Rule for Electron Transport in Molecules
, Acc. Chem. Res. , , 45, 1612-1621 , 2012.04.
136. J. Koga, Y. Tsuji, and K. Yoshizawa, Orbital Control of Single-Molecule Conductance Perturbed by π-accepting Anchor Groups: Cyanide and Isocyanide
, J. Phys. Chem. C, , 116, 20607-20616 , 2012.04.
137. Yoshizawa Kazunari, Surface Oxygen Atom as Cooperative Ligand in Pd Nanoparticles Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies
, ACS Catalysis, , 2, 2467-2474 , 2012.04.
138. Yoshizawa Kazunari, Inactivation Mechanism of Glycerol Dehydration by Diol Dehydratase from Combined QM/MM Calculations
, Biochemistry, , 51, 9202-9210 , 2012.04.
139. Yoshizawa Kazunari, Iron-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Conditions, Nature Commun., , 3, 1254/1-6, 2012.04.
140. Yoshizawa Kazunari, Current Rectification through π-π Stacking in Multilayered Donor-Acceptor Cyclophanes, J. Phys. Chem. C, , 116, 26625-26635 , 2012.04.
141. Yoshizawa Kazunari, Hydrolytic Enantioselective Protonation of Dienyl Esters and a Racemic β-Diketone with Chiral Phase-Transfer Catalysts, Org. Lett., , 14, 6178-6181 , 2012.04.
142. A. Staykov, J. Areephong, W. Browne, B. Feringa, and K. Yoshizawa, Electrochemical and Photochemical Cyclization and Cycloreversion of Diarylethenes and Diarylethene-Capped Sexithiophene Wires
A. Staykov, J. Areephong, W. Browne, B. Feringa, and K. Yoshizawa, ACS Nano, 5, 1165-1178 , ACS Nano, , 5, 1165-1178 , 2011.04.
143. A. Fukazawa, M. Kiguchi, S. Tange, Y. Ichihashi, Q. Zhao, T. Takahashi, T. Konishi, K. Murakoshi, Y. Tsuji, A. Staykov, K. Yoshizawa, and S. Yamaguchi, Phosphine Sulfides as an Anchor Unit for Single Molecule Junction
, Chemistry Letters, , 40, 174-176, 2011.04.
144. H. Tanaka, A. Sasada, T. Kouno, M. Yuki, Y. Miyake, H. Nakanishi, Y. Nishibayashi, and K. Yoshizawa, Molybdenum-Catalyzed Transformation of Molecular Dinitrogen into Silylamine: Experimental and DFT Study on Remarkable Role of Ferrocenyldiphosphine Ligands
, Journal of the American Chemical Society, , 133, 3498-3506 , 2011.04.
145. A. Staykov, Y. Tsuji, and K. Yoshizawa, Conductance through Short DNA Molecules
, Journal of Physical Chemistry C, , 115, 3481-3490, 2011.04.
146. T. Ishizuka, T. Sawaki, S. Miyazaki, M. Kawano, Y. Shiota, K. Yoshizawa S. Fukuzumi, and T. Kojima, Mechanistic Insights of Photochromic Behaviors with a Ruthenium(II)-Pterin Complex
, Chemistry – A European Journal, , 17, in press, 2011.04.
147. T. Kamachi, K. Doitomi, M. Takahata, T. Toraya, and K. Yoshizawa, Catalytic Roles of the Metal Ion in the Substrate-Binding Site of Coenzyme B12-Dependent Diol Dehydratase
, Inorganic Chemistry, , 50, in press , 2011.04.
148. Y. Tsuji, A. Staykov, and K. Yoshizawa, Orbital Views of Molecular Conductance Perturbed by Anchor Units, Journal of the American Chemical Society, , 133, in press, 2011.04.
149. J. Li, A. Staykov, T. Ishihara, and K. Yoshizawa, Theoretical Study of the Decomposition and Hydrogenation of H2O2 on Pd and Pd/Au Surfaces: Understanding toward High Selectivity of H2O2 Synthesis
, Journal of Physical Chemistry C , , 115, in press, 2011.04.
150. T. Kamachi, T. Kouno, K. Doitomi, and K. Yoshizawa, Generation of Adenosyl Radical from S-Adenosylmethionine (SAM) in Biotin Synthase
, Journal of Inorganic Biochemistry, , in press, 2011.04.
151. T. Nishimi, T. Kamachi, K. Kato, T. Kato, and K. Yoshizawa, Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process
, European Journal of Organic Chemistry, , in press, 2011.04.
152. H. Tanaka, F. Ohsako, H. Seino, Y. Mizobe and K. Yoshizawa , DFT study on Activation and Protonation of Dinitrogen on Cubane-Type MIr3S4 Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru and W)
, Inorganic Chemistry , , 49, 2464-2470, 2010.04.
153. P. M. Kozlowski, T. Kamachi, M. Kumar, T. Nakayama and K. Yoshizawa , Theoretical Analysis of Diradical Nature of Adenosylcobalamin Cofactor–Tyrosine Complex in B12-Dependent Mutases: Inspiring PCET Driven Enzymatic Catalysis
, Journal of Physical Chemistry B , , 114, 5928-5939, 2010.04.
154. T. Kojima, N. Hirasa, D. Noguchi, S. Miyazaki, Y. Shiota, K. Yoshizawa, and S. Fukuzumi, Synthesis and Characterization of Ruthenium(II)-Pyridylamine Complexes with Catechol Pendants as Metal Binding Sites
, Inorganic Chemistry, , 49, 3737-3745
, 2010.04.
155. Y. Shiota, D. Sato, G. Juhasz and K. Yoshizawa, Theoretical Study of Thermal Spin Transition between the Singlet State and the Quintet State in the [Fe(2-pic)3]2+ Spin Crossover System (2-pic: 2-picolylamine)
, Journal of Physical Chemistry A, , 114,5862-5877 , 2010.04.
156. X. Li, A. Staykov, and K. Yoshizawa, Orbital Views of the Electron Transport through Polycyclic Aromatic Hydrocarbons with Different Molecular Sizes and Edge Type Structures
, Journal of Physical Chemistry C , 114, 9997-10003, 2010.04.
157. H. Xu, G. Juhász, K. Yoshizawa, M. Takahashi, S. Kanegawa, and O. Sato, Mixed-Metal Complex [Fe(bipe)(Au(CN)2)2MeOH] with Gold Clusters: A Novel Two-Dimensional Polyrotaxane Net Clipped by Aurophilic Interaction
, Crystal Engineering Communications, , 12, 4031-4034 , 2010.04.
158. T. Kojima, Y. Hirai, Y. Shiota, K. Yoshizawa, K. Ikemura, T. Ogura, and S. Fukuzumi , A Low-Spin Ruthenium(IV)-Oxo Complex: Does the Spin State Have Impact on the Reactivity?
, Angewandte Chemie International Edition, 49, 8449-8453, 2010.04.
159. D. Sato, Y. Shiota, G. Juhász, and K. Yoshizawa, Theoretical Study of the Mechanism of Valence Tautomerism in Cobalt Complexes
, Journal of Physical Chemistry A , 114, 12928-12935, 2010.04.
160. Y. Shiota and K. Yoshizawa, Comparison of the Reactivity of Bis(µ-oxo)CuIICuIII and CuIIICuIII Species to Methane
, Inorganic Chemistry, 48, 838-845, 2009.04.
161. A. Staykov and K. Yoshizawa, Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes
, Journal of Physical Chemistry C, 113, 3826-3834
, 2009.04.
162. G. Juhász, R. Matsuda, S. Kanegawa, K. Inoue, O. Sato, and K. Yoshizawa, Bistability of Magnetization without Spin-Transition in a High-Spin Cobalt(II) Complex due to Angular Momentum Quenching
, Journal of the American Chemical Society, 131, 4560-4561
, 2009.04.
163. H. Tanaka, Y. Shiota, T. Matsuo, H. Kawaguchi, and K. Yoshizawa, DFT Study on the Mechanism of N≡N Bond Cleavage by a Bis(μ-hydrido)diniobium Complex
, Inorganic Chemistry, 48, 3875–3881
, 2009.04.
164. T. Kamachi, M. Takahata, T. Toraya, and K. Yoshizawa, What is the Identity of the Metal Ions in the Active Sites of Coenzyme B12-Dependent Diol Dehydratase? A Computational Mutation Analysis
, Journal of Physical Chemistry B, 113, 8435-8438
, 2009.04.
165. T. Kamachi, T. Nakayama, O. Shitamichi, K. Jitsumori, T. Kurihara, N. Esaki, and K. Yoshizawa, Catalytic Mechanism of Fluoroacetate Dehalogenase: Computational Exploration of the Biological Dehalogenation
, Chemistry-A European Journal, 15, 7394-7403 , 2009.04.
166. Y. Tsuji, A. Staykov, and K. Yoshizawa, Orbital View Concept Applied on Photoswitching Systems
, Thin Solid Films, 518, 264-267 , 2009.04.
167. A. Naka, N. Senba, S. Motoike, H. Fujimoto, T. Miura, H. Kobayashi, K. Yoshizawa, and M. Ishikawa, Silicon-Carbon Unsaturated Compounds. 76. Photochemical and Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reaction of Pivaloyltris(trimethylsilyl)silane with tert-Butylacetylene
, Organometallics, 28, in press , 2009.04.
168. Y. Ito, H. Kondo, Y. Shiota, and K. Yoshizawa, Theoretical Analysis of the Reaction Mechanism of Biotin Carboxylase, Journal of Chemical Theory and Computation, 4, 366-374, 2008.04.
169. T. Kojima, D. Noguchi, T. Nakayama, Y. Inagaki, Y. Shiota, K. Yoshizawa, K. Ohkubo, and S. Fukuzumi, Synthesis and Characterization of Novel Ferrocene-Containing Pyridylamine Ligand and Their Ruthenium(II) Complexes: Electronic Communication through Hydrogen-bonded Amide Linkage, Inorganic Chemistry, 47, 886-895, 2008.04.
170. A. Naka, S. Motoike, N. Senbu, J. Ohshita, A. Kunai, K. Yoshizawa, and M. Ishikawa, Silicon-Carbon Unsaturated Compounds. 74. Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reaction of Acylpolysilanes with tert-Butylacetylene, Organometallics, 27, 2750-2755 , 2008.04.
171. H. Tanaka, H. Mori, H. Seino, M. Hidai, Y. Mizobe, and K. Yoshizawa, DFT Study on Chemical N2 Fixation by Using a Cubane-Type RuIr3S4 Cluster: Energy Profile for Binding and Reduction of N2 to Ammonia via Ru-N-NHx (x = 1-3) Intermediates with Unique Structures, Journal of the American Chemical Society, 130、9037-9047, 2008.04.
172. Y. Hirata, T. Kojima, Y. Mizutani, Y. Shiota, K. Yoshizawa, and S. Fukuzumi, Rutenium-Catalyzed Selective and Efficient Oxygenation of Hydrocarbons with Water as an Oxygen Source
, Angewandte Chemie International Edition , 47, 5772-5776, 2008.06.
173. K. Yoshizawa, T. Tada, and A. Staykov, Orbital Views of the Electron Transport in Molecular Devices, Journal of the American Chemical Society, 130, 9406-9413, 2008.06.
174. T. Kamachi, T. Nakayama, and K. Yoshizawa, Mechanism and Kinetics of Cyanide Destruction by Ferrate, Bulletin of the Chemical Society of Japan, 81,1212-1218, 2008.08.
175. D. Nozaki, Y. Girard, and K. Yoshizawa, Theoretical Study of Long-Ranged Electron Transport in Molecular Junction, Journal of Chemical Physics, 112, 17408-17415, 2008.08.
176. T. Kamachi, Y.-M. Lee, T. Nishimi, J. Cho, K. Yoshizawa, and W. Nam, Combined Experimental and Theoretical Approach to Understand the Reactivity of a Mononuclear Cu(II)–Hydroperoxo Complex in Oxygenation Reactions, Journal of Physical Chemistry A, 112, 13102-13108, 2008.10.
177. T. Inoue, Y. Shiota, and K. Yoshizawa, Quantum Chemical Approach to the Mechanism for the Biological Conversion of Tyrosine to Dopaquinone
, Journal of the American Chemical Society , 130, 16890-16897, 2008.10.
178. A. Staykov, T. Kamachi, T. Ishihara, and K. Yoshizawa, Theoretical Study of the Direct Synthesis of H2O2 on Pd and Pd/Au Surfaces
, Journal of Physical Chemistry C, 112, 19501-19505 (2008).
, 2008.10.
179. P. M. Kozlowski, T. Kamachi, T. Toraya, and K. Yoshizawa, Does Cob(II)alamin Act as a Conductor in Coenzyme B12 Dependent Mutases?, Angewandte Chemie International Edition, 46, 980-983 , 2007.01.
180. K. Yoshizawa, T. Nakayama, T. Kamachi, and P. M. Kozlowski, Vibronic Interaction in Metalloporphyrin π-Anion Radicals, Journal of Physical Chemistry A, 111, 852-857 , 2006.04.
181. A. Staykov, D. Nozaki, and K. Yoshizawa, Photoswitching of Conductivity through a Diarylperfluorocyclopentene Nanowire, Journal of Physical Chemistry C, 111, 3517-3521, 2007.04.
182. M. S. Seo, T. Kamachi, T. Kouno, K. Murata, M. J. Park, K. Yoshizawa, and W. Nam, Combined Experimental and Theoretical Evidence for Nonheme Iron(III)-Alkylperoxo Species as a Sluggish Oxidant in Oxygenation Reactions, Angewandte Chemie International Edition, 46, 2291-2294 , 2007.01.
183. A. Staykov, D. Nozaki, and K. Yoshizawa, Theoretical Study of Donor-pi-Bridge-Acceptor Unimolecular Rectifier, Journal of Physical Chemistry C, 111, 11699-11705 , 2007.04.
184. T. Kamachi, T. Toraya, and K. Yoshizawa, Computational Mutation Analysis of Coenzyme B12-Dependent Diol Dehydratase, Chemistry-A European Journal, 13, 7864-7873 , 2007.04.
185. P. M. Kozlowski, Y. Shiota, S. Gomita, H. Seino, Y. Mizobe, and K. Yoshizawa, DFT Analysis of Cubane-Type FeIr3S4 Clusters. Dinitrogen Binding and Activation at the Tetrahedral Fe Site, Bulletin of the Chemical Society of Japan, 80, 2323-2328, 2007.04.
186. K. Yoshizawa, T. Nakayama, T. Kamachi, and P. M. Kozlowski, Vibronic Interaction in Metalloporphyrin π-Anion Radicals, Journal of Physical Chemistry A, 111, 852-857 , 2007.01.
187. T. Yumura, D. Nozaki, K. Hirahara, S. Bandow, S. Iijima, and K. Yoshizawa, Quantum Size Effect of Finite-Length Carbon Nanotubes, Royal Society of Chemistry, Annual Reports Progress of Chemistry, Section C, 102, 71-91 , 2006.04.
188. Y. Girard, M. Kondo, and K. Yoshizawa, Theoretical Study of a Neutral, Doubly Protonated, and Doubly Deprotonated Porphyrin Dithiolate used as a Molecular Switch, Chemical Physics, 327, 77-84, 2006.04.
189. K. Yoshizawa and Y. Shiota, Conversion of Methane to Methanol at the Mononuclear and Dinuclear Copper Sites of Particulate Methane Monooxygenase (pMMO): A DFT and QM/MM Study, Journal of the American Chemical Society, 128, 9873-9881, 2006.04.
190. K. Yoshizawa, Non-Radical Mechanism for Methane Hydroxylation by Iron-Oxo Complexes, Accounts of Chemical Research, 39, 375-382 , 2006.04.
191. Y. Shiota, K. Suzuki, and K. Yoshizawa, QM/MM Study on the Catalytic Mechanism of Benzene Hydroxylation over Fe–ZSM-5, Organometallics, 25, 3118-3123, 2006.04.
192. T. Kamachi, T. Kouno, W. Nam, and K. Yoshizawa, How Axial Ligands Control the Reactivity of High-Valent Iron(IV)–Oxo Porphyrin π-Cation Radicals in Alkane Hydroxylation: A Computational Study, IJournal of Inorganic Biochemistry, 100, 751-754, 2006.04.
193. K. Yoshizawa, N. Kihara, T. Kamachi, and Y. Shiota, Catalytic Mechanism of Dopamine β-Monooxygenase Mediated by Cu(III)–Oxo, Inorganic Chemistry, 45, 4034-3041, 2006.04.
194. K. Yoshizawa, N. Kihara, Y. Shiota, H. Seino, and Y. Mizobe, DFT Calculations of the Cubane-Type Mo2Ru2S4 Clusters. Stability of the Possible Dinitrogen Cluster and the Isolable Acetonitrile Cluster, Bulletin of the Chemical Society of Japan, 79, 53-58, 2006.04.
195. T. Kato, K. Yoshizawa, and T. Yamabe, "Jahn-Teller Effects in the Coronene Anions and Cations", Journal of Chemical Physics, 110, 249-255, 1999.01.
196. . Yoshizawa, Y. Shiota, and T. Yamabe, "Abstraction of Hydrogen Atom of Methane by Iron-oxo Species: Concerted Reaction Path Is Energetically More Favorable", Organometallics, 17, 2825-2831, 1998.02.
197. A. Ito, A. Taniguchi, K. Yoshizawa, K. Tanaka, and T. Yamabe, "Ab Initio CASSCF Study on Doublet and Quartet States of 1,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication", Bulletin of the Chemical Society of Japan, 71, 337-343, 1998.01.
198. K. Yoshizawa, K. Yahara, K. Tanaka, and T. Yamabe, "Bandgap Oscillation in Polyphenanthrenes", Journal of Physical Chemistry B, 102, 498-508, 1998.01.
199. K. Yoshizawa, Y. Shiota, and T. Yamabe, "Methane-Methanol Conversion by MnO+, FeO+, and CoO+: A Theoretical Study of Catalytic Selectivity", Journal of the American Chemical Society, 120, 564-572, 1998.01.
200. K. Yoshizawa, T. Kato, and T. Yamabe, "Vibronic Coupling and Jahn-Teller Effect in Negatively Charged Benzene and [18]Annulene", Journal of Chemical Physics, 108, 7637-7644, 1998.01.
201. T. Kinoshita, M. Fujita, H. Kaneko, K. Takeuchi, K. Yoshizawa, and T. Yamabe, "Hydrocarbon Anions with High Stability. Part 2. Structure and Stability of Cyclopentadienide Ions with Condensed Aromatic Rings", Bulletin of the Chemical Society of Japan, 71, 1145-1149, 1998.01.
202. T. Yamabe, G. Nuspl, H. Ago, T. Sato, and K. Yoshizawa, "Structure and Electronic Properties of Nano-Size Molecular Systems", Proceedings of the Second Symposium on Atomic-Scale Surface and Interface Dynamics, 255-259, 1998.01.
203. K. Yoshizawa, F. Mohri, G. Nuspl, and T. Yamabe, "Analysis of Photoinduced Magnetization in a (Co, Fe) Prussian Blue Model", Journal of Physical Chemistry B,, 102, 5432-5437, 1998.01.
204. K. Yoshizawa, "Two-Step Concerted Mechanism for Alkane Hydroxylation on the Ferryl Active Site of Methane Monooxygenase", Journal of Biological Inorganic Chemistry (A special issue for the structure and mechanism of soluble methane monooxygenase), 3, 318-324, 1998.01.
205. G. Nuspl, M. Nagaoka, K. Yoshizawa, F. Mohri, and T. Yamabe, "Lithium Diffusion in LixCoO2 Electrode Materials", Bulletin of the Chemical Society of Japan, 71, 2259-2265, 1998.01.
206. K. Yoshizawa, T. Kato, and T. Yamabe, "Second-Order Perturbational Effect on the Interlayer Interactions in Graphite and Graphite Intercalation Compounds", Bulletin of the Chemical Society of Japan, 71, 2087-2095, 1998.01.
207. K. Yoshizawa, T. Ohta, and T. Yamabe, "Methane Hydroxylation on a Diiron Model of Soluble Methane Monooxygenase", Bulletin of the Chemical Society of Japan, 71, 1899-1909, 1998.01.
208. K. Yoshizawa, T. Kato, M. Tachibana, and T. Yamabe, "Vibronic Interactions in Silicon Polyhedra of the Si46 Clathrate Compound", Journal of Physical Chemistry A, 102, 10113-10119, 1998.01.
209. K. Yoshizawa, T. Kato, and T. Yamabe, "Electron-Phonon Coupling in the One-Dimensional Crystals of Negatively Charged [18]Annulene", Journal of Chemical Physics, 109, 8514-8520, 1998.01.
210. A. Naka, K. Yoshizawa, S.-Y. Kang, T. Yamabe, and M. Ishikawa, "Synthesis and Platinum- and Palladium-Catalyzed Reactions of Benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene)", Organometallics, 17, 5830-5835, 1998.01.
Presentations
1. 吉澤一成, Frontier Orbital Views of Electron Transport in Molecules, ACCMS-9, 2017.08.
2. 吉澤 一成, Molecular Understanding of the Mechanism of Adhesion between Epoxy Resin and Metal Surface, Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems, 2016.10.
3. 吉澤 一成, Quantum Chemical Studies on the Enzymes and Catalysts for Methane Hydroxylation, ICMM2016 Satellite Meeting ‘Molecular Technology for Functionalities’, 2016.09.
4. 吉澤 一成, Quantum Chemical Studies for the Development of Innovative Catalysts, 20th International Annual Symposium on Computational Science and Engineering, 2016.07.
5. 吉澤 一成, Molecular Understanding of the Mechanism of Adhesion: From Epoxy Resin to Biological Recognition., 第5回統合物質国際シンポジウム, 2016.01.
6. 吉澤 一成, Participation of multi-oxidants in the pH dependence of the reactivity of ferrate(VI)., PACIFICHEM 2015, 2015.12.
7. 吉澤 一成, Mechanism of NO reduction on a dinuclear metal complex., PACIFICHEM 2015, 2015.12.
8. 吉澤 一成, Mechanism of Nitrogen Fixation Catalyzed by a Dinitrogen-Bridged Dimolybdenum Complex., Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex Systems, 2015.11.
9. 吉澤 一成, Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal-Oxo Species., 北海道大学触媒科学研究所改組記念講演会, 2015.10.
10. 吉澤 一成, Possible Peroxo State for the Dicopper Site of Particulate MethaneMonooxygenase., RIKEN Symposium, 2015.06.
11. 吉澤 一成, Frontier Orbital Rule for Electron Transport in Molecules., CECAM workshop, 2015.04.
Educational
Educational Activities
Quatum Chemistry
Other Educational Activities
  • 2006.04.
  • 2004.04.