| Project/Area Number |
25810006
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Yamaguchi University |
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Principal Investigator |
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| Research Collaborator |
YAMAGUCHI Toru
OGAWA Mitsuhiro
OKUNAKA Ryosuke
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2014: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2013: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
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| Keywords | 溶媒効果 / 有機金属錯体 / 反応速度 / 有機金属触媒 |
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| Outline of Final Research Achievements |
In this study, we have aimed to develop an evaluation method of a new solvent effects using QM/MC/FEP method in the Ir-catalyzed transfer hydrogenation. First, we theoretically investigated the Ir-catalyzed transfer hydrogenation of 1-phenyl ethanol using DFT calculation. This reaction found out that second step which is the secondary alchol dehydrogenation is rate-determining step. Next, we performed a measurement experiment of rate constant for reaction. The important results are summarized as follows: (1) After HCl arise from this catalyst, Cp*Ir complex becomes the active species. (2) HCl is significantly promotes the reactivity. We finish the program introduction to PowerMC, currently are performing test calculation.
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