| Project/Area Number |
62303002
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| Research Category |
Grant-in-Aid for Co-operative Research (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
物理化学一般
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| Research Institution | Okazaki National Research Institutes |
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Principal Investigator |
MOROKUMA Keiji Institute for Molecular Science, Professor, 分子科学研究所, 教授 (40111083)
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| Co-Investigator(Kenkyū-buntansha) |
FUJIMOTO Hiroshi Kyoto University, Faculty of Engineering, Professor, 工学部, 教授 (40026068)
KATO Shigeki The University of Tokyo, The College of Arts and Science, Assoc. Professor, 教養学部, 助教授 (20113425)
IMAMURA Akira Hiroshima University, Faculty of Science, Professor, 理学部, 教授 (70076991)
YAMABE Tokio Kyoto University, Faculty of Engineering, Professor, 工学部, 教授 (80025965)
FUENO Takayuki Osaka University, Faculty of Engineering Science, Professor, 基礎工学部, 教授 (60029387)
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| Project Period (FY) |
1987 – 1989
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| Project Status |
Completed (Fiscal Year 1989)
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| Budget Amount *help |
¥17,100,000 (Direct Cost: ¥17,100,000)
Fiscal Year 1989: ¥4,100,000 (Direct Cost: ¥4,100,000)
Fiscal Year 1988: ¥6,500,000 (Direct Cost: ¥6,500,000)
Fiscal Year 1987: ¥6,500,000 (Direct Cost: ¥6,500,000)
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| Keywords | Electronic structure theory / Ab initio calculation / Elementary chemical reaction / Electronically excited state / Chemical reaction path / Potential energy surface / Transition metal complex / Catalytic reaction |
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| Research Abstract |
We have carried out fundamental research for the control and design of chemical reactions based on the electronic structure theory and calculations, in four categories: (1) elementary chemical reactions, (2) organic chemical reactions, (3) effect of surroundings on chemical reactions, (4) chemical reactions of organometallic complexes and on surfaces. In 1987, the first year of the grant, we investigated and extended the method of electronic structure calculations and theoretical models of gas phase, cluster and liquid reactions in the ground as well as electronically excited states. In the following year, we applied the theoretical methods to develop models for clarification the primary factors of chemical reaction control and design for concrete systems and for searching for design possibility. In 1989, we performed several case studies to predict and design theoretically the chemical reactions which are experimentally unknown. The studies are summarized as follows. (1) Elementary reactions: cluster expansion of the wavefunctions and its application to excited state potential energy surfaces; design of transition state spectroscopy; mechanisms of organic diradical reactions and plasma chemistry. (2) Organic reactions: study of substituent effects and inductive controls based on the orbital interaction theory; structures and reaction paths of excited acetylene, butadiene and benzene; design of radical cations with Si, Ge, Sn and Pb skeletons. (3) Surroundings: charge transfer reactions in solution; energy fluctuation in water; interaction between a polymer and small molecules; intermolecular potential energy functions for Monte Carlo simulations. (4) Organometallics and surfaces: transition-metal complexes of N_2 and CO_2; catalytic cycle of hydrovenation by the Wilkinson catalyst; the Ziegler-Natta type reaction models; absorption of H_2 onto the MgO surface.
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