| Project/Area Number |
18066006
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Kyoto University |
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Principal Investigator |
SAKAKI Shigeyoshi Kyoto University, 大学院・工学研究科, 教授 (20094013)
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| Co-Investigator(Kenkyū-buntansha) |
NAKAKO Yoshihide 京都大学, 大学院・工学研究科, 助教 (40362462)
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| Project Period (FY) |
2006 – 2009
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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥55,700,000 (Direct Cost: ¥55,700,000)
Fiscal Year 2009: ¥9,300,000 (Direct Cost: ¥9,300,000)
Fiscal Year 2008: ¥13,900,000 (Direct Cost: ¥13,900,000)
Fiscal Year 2007: ¥23,200,000 (Direct Cost: ¥23,200,000)
Fiscal Year 2006: ¥9,300,000 (Direct Cost: ¥9,300,000)
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| Keywords | 理論化学 / 電子状態理論 / 実在系 / 遷移金属元素 / 触媒反応 / 遷移金属 / 複合電子系 / 高周期典型元素 / 大規模電子状態計算 / 配位結合 / 超原子価結合 / 遷移金属錯体 / 励起状態 / 分子構造 / 反応機構 / 触媒作用 / 分子理論 / 反応理論 / カリックスフィリン / 酸素活性化 / 結合性 / 構造 / 電子相関効果 / 反応制御 / 機能制御 |
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| Research Abstract |
We theoretically investigated compex systems bearing transition etal elements. Important results are summarized below: In the MR-MP2 studies of inuclear transition metal complexes, the metal-metal bonding nature was clearly iscussed in terms of d orbital expansion. In the inverse sandwitch type complexes, spin ultiplicity was theoretically explained by considering d electron numbers. Several mportant elementary steps such as σ-bond activation and oxidative addition were heoretically investigated and their electronic processes were clearly displayed by lectronic structure calculations. Catalytic reactions by transition metal complexes, hich are important target of modern chemistry, were theoretically investigated here. ne of them is i-catalyzed phenyl-cynanation of alkyne, in which we clearly show the mportant role of Ni center. We also succeeded to present new model potential, rontier-Orbital-Consistent Effective Potential (FOC-EP) to incorporate electronic tructure effects of substituent. CCSD(T) calculation of large systems can be carried out ith this FOC-EP, to present bond energy correctly.
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