| Project/Area Number |
11166226
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Nagoya University |
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Principal Investigator |
KOGA Nobuaki Gladuate Schcol of Human Informatics, Professor, 大学院・人間情報学研究科, 教授 (80186650)
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| Project Period (FY) |
1999 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥11,400,000 (Direct Cost: ¥11,400,000)
Fiscal Year 2001: ¥5,900,000 (Direct Cost: ¥5,900,000)
Fiscal Year 2000: ¥4,000,000 (Direct Cost: ¥4,000,000)
Fiscal Year 1999: ¥1,500,000 (Direct Cost: ¥1,500,000)
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| Keywords | transition metal complex catalyst / MO calcutations / DFT calculations / electrostatic potential / CH bond activation / migration reaction / alkyne hydration / electronegativity / 遷移金属錯体 / 置換基効果 / アルカンのカルボニル化 / 触媒サイクル / 錯体触媒 / ベンゾイミダゾール / ポテンシャルエネルギー面 / 遷移状態 / 電子状態 / 理論研究 |
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| Research Abstract |
Transition states as well as reactive intermediates play important roles in catalytic reactions, and it is essential in understanding such reactions and designing new reactions to know the geometrical and electronic structures of these transient species. Accordingly, we have theoretically investigated the reaction mechanism and die factors controlling diem by using die hybrid density functional theory and ab initio molecular orbital method. The subjects covered are 1) highty ortho selective addition of aromatic CH bond to olefin catalyzed by Ru(H)_2(COXPR_3)_2 complex, 2) structure and reactivity of (substituted arene)Cr(CO)_3 complexes, 3) anti-Markovnikov regiochemistry in ruthenium-catalyzed hydration of 1 - Alkynes, 4) CO insertion into Pd-carbon bond on Pd-Co heterodinuclear complex, 5) CH bond activation of benzimidazole by trinuclear Ru complex, 6) electronic effect of substituted phosphine ligands, 7) atomic and group electronegativities, and 8) a consistent approach toward atomic radii.
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