Sakaki, Shigeyoshi - Kyoto University - Fukui Institute for Fundamental Chemistry

个人简介

1975: Assistant professor of Kumamoto University. Development of new semi-empirical MO method which could be applied to transition metal complexes. Theoretical studies of bonding nature and spin distribution of open-shell transition metal complexes. Theoretical studies of nucleophilic attacks to organic moieties coordinating with transition metal complexes. In this period, I successfully made new development in semi-empirical MO method because Japanese theoreticians could not perform ab initio MO calculations of even medium-size molecules due to the poor situation of computer. Based on semi-empirical MO method, I succeeded in presenting correct knowledge of nucleophilic attack to organic moieties coordinating transition metal complexes which is one of important elementary steps in catalytic reactions. 1982: Associate professor of Kumamoto University Ab initio MO studies of geometries, bonding nature, and electronic structures of transition metal complexes of carbon dioxide, dinitrogen molecule, and similar compounds. Ab initio MO studies of CO and ethylene insertion reactions into M-H and M-silyl bonds: In this period, Japanese theoreticians could start to perform ab initio MO calculations but ab initio MO calculations of transition metal complexes were still difficult. I theoretically investigated transition metal complexes of CO2 and N2 which were newly synthesized in this period, because their bonding natures were not clearly elucidated. Organometallic reactions were still difficult targets of ab initio MO calculations. But, we succeeded in theoretically investigating CO and ethylene insertion reactions which are key elementary steps of organometgallic and catalytic reactions. All these are pioneering work. 1989: Full professor of Kumamoto University (1999-2000: Visiting professor of Institute for Molecular Science (IMS)) Theoretical studies of transition-metal-catalyzed hydrosilylation and disilylation of alkene. Theoretical studies of s-bond activation through oxidative addition reaction to transition metal complexes. We succeeded in theoretically investigating full catalytic cycles of several important catalytic reactions and s-bond activation which is key elementary steps in catalytic reactions. 2002: Full professor of Kyoto University Theoretical studies of transition metal complexes including Si and Ge chemical species. Theoretical studies of heterolytic s-bond activation: reaction course and key orbital interaction Theoretical studies of dinuclear transition metal complexes with CAS-PT2 method. Theoretical studies of palladium-catalyzed cross-coupling reaction of boron and silicon chemical species and iridium-catalyzed direct cross-coupling reaction of boron chemical spesies. Development of frontier-orbital-consistend effective potential and its application to CCSD(T) calcualtion of large transition metal complexes. Approach to chemical accuracy in large transition metal complexes. (2004-2009: Director of Fukui Institute for Fundamental Chemistry, Kyoto Univesity) From these theoretical studies, we present new concept of heterolytic s-bond activation. Also, we theoretically elucidated reaction mechanism of catalytic reactions and catalytic roles of transition metal center

研究领域

Theories of chemical reactions and solvent systems. Quantum chemical design of novel reactions, chemical bonding, and molecular properties. Statistical mechanics of chemical processes

近期论文

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"Theoretical Study on the Transition-Metal Oxoboryl Complex: M-BO Bonding Nature, Mechanism of the Formation Reaction, and Prediction of a New Oxoboryl Complex"Zeng, G.; Sakaki, S. Inorg. Chem. 51, 4597-4605 (2012) "Two-step Evaluation of Potential Energy Surface and Binding Energy of van der Waals Complexes"Deshmukh Milind M. and Shigeyoshi Sakaki, J. Comput. Chem., 33, 617-628 (2012). "Systematic assessment on aqueous pKa and pKb of an amino acid base on RISM-SCF-SEDD method: Toward first principles calculations"Kentaro Kido, Hirofumi Sato*, Shigeyoshi Sakaki, International Journal of Quantum Chemistry, 112, 103-112 (2012). "Theoretical Study on the Transition-Metal Oxoboryl Complex: M-BO Bonding Nature, Mechanism of the Formation Reaction, and Prediction of a New Oxoboryl Complex"Zeng, G.; Sakaki, S. Inorg. Chem. 51, 4597-4605 (2012) "Solvation structure of coronene-transition metal complex: a RISM-SCF study", H. Sato, C. Kikumori, S. Sakaki, Phys. Chem. Chem.. Phys. 13 (1):309-313 (2011). "Multi-State CASPT2 Study of Native Iron(III)-dependent Catechol Dioxygenase and Its Functional Models: Electronic Structure and Ligand-to-Metal Charge-Transfer Excitation", Naoki Nakatani, Yutaka Hitomi, and Shigeyoshi Sakaki, J. Phys. Chem. B, 2011, 115, 4781–4789. "Theoretical Study of Photoinduced Epoxidation of Olefins Catalyzed by Ruthenium Porphyrin", Atsushi Ishikawa* and Shigeyoshi Sakaki, J. Phys. Chem. A, 2011, 115, 4774–4785. "Theoretical Study of Metallasilatranes; Bonding Nature and Prediction of New Metallasilatrane", Shigeyoshi Sakaki,* Daisuke Kawai, and Shinya Tsukamoto, Collection of Czechoslovak Chemical Communications, 2011, 76, 619-629. "A resonance theory consistent with Mulliken-population concept", Ikeda, A.; Nakao, Y.; Sato, H.; Sakaki, S. Chem. Phys. Lett. 2011, 505, 148-153 . "Noble Reaction Features of Bromoborane in Oxidative Addition of B－Br s-Bond to M(PMe3)2 (M= Pt or Pd): Theoretical Study", Guixiang Zeng and Shigeyoshi Sakaki, Inorg. Chem., 2011, 50, 5290-5297. "Theoretical Study of Pt(PR3)2(AlCl3) (R=H, Me, Ph, or Cy) Including an Unsupported Bond between Transition Metal and Non-Transition Metal Elements; Geometry, Bond Strength, and Prediction", Shinya Tsukamoto and Shigeyoshi Sakaki, J. Phys. Chem. A, 2011, 115, 8520-8527. "Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid aproach of accurate quantum chemical method and statistical mechanics", Daisuke Yokogawa, Kohei Ono, Hirofumi Sato, Shigeyoshi Sakaki, Dalton Trans, 2011, 40, 11125-11130. "Theoretical Study on High-Spin to Low-Spin Transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-Induced Entropy Decrease", Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, Susumu Kitagawa, Shigeyoshi Sakaki, Chem. Phys. Lett. 2011, 511, 399-404. "Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum", Hiroyuki Sakaba, Hiroyuki Oike, Masaaki Kawai, Masato Takami, Chizuko Kabuto, Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki, Organometallics, .2011, 30, 4515. "Theoretical Study of Magnesium Fluoride in Aqueous Solution" Shibata, N.; Sato, H.; Sakaki, S.; Sugita, Y. J. Phys. Chem. B, 2011, 115, 10553-10559. "Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor" Kazuhide Ichikawa, Ayumu Wagatsuma, Yusaku I. Kurokawa, Shigeyoshi Sakaki, Akitomo Theor. Chem. Acc., 130, 2011, 237-250. "Binding energy of gas molecule with two pyrazine molecules as organic linker in meal-organic framework: its theoretical evaluation and understanding of determining factors" Milind Deshmukh, Shigeyoshi Sakaki, Theor. Chem. Acc., 130, 2011, 475-482. "An Integral Equation Theory for Structural Fluctuation in Molecular Liquid” D. Yokogawa, H. Sato, S. Sakaki, Chem. Phys. Lett., 487, 241-245 (2010). "Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)2, (N2O)2, (CO2)2 and (HCHO)2” H. Sato, S. Sakaki, Y. Sakamoto, M. Kawasaki, Chem. Lett., 39, 296-297 (2010). "Abinitio Study on SN2 Reaction of Methyl p-Nitrobenzenesulfonate and Chloride Anion in [mmim] [PF6]” S. Hayaki, K. Kido, H. Sato, S. Sakaki, Phys. Chem. Chem. Phys., 12, 1822-1826 (2010).