| Project/Area Number |
13640508
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Nagoya Institute of Technology |
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Principal Investigator |
SHIDA Norihiro Nagoya Institute of Technology, Omihi College, Associate Professor, 工学研究科, 助教授 (00226127)
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| Project Period (FY) |
2001 – 2003
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| Project Status |
Completed (Fiscal Year 2003)
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| Budget Amount *help |
¥3,400,000 (Direct Cost: ¥3,400,000)
Fiscal Year 2003: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2002: ¥1,600,000 (Direct Cost: ¥1,600,000)
Fiscal Year 2001: ¥1,200,000 (Direct Cost: ¥1,200,000)
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| Keywords | inter-molecular proton transfer / internal rotation / highly excited states / 5-methyl malonaldehyde / 2-methyl-malonaldehyde / tunneling splitting / Reaction Surface Hamiltonian / 5メチル9ヒドロキシフェナレノン / スペクトル分解法 / 大振幅振動 / 反応曲面法 / トンネリングスプリッティング / 5メチルーマロンアルデヒド |
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| Research Abstract |
This research project investigated theoretically the interaction between the inter-molecular proton transfer and the internal rotation. For this problem, an experimental research had already reported the existence of a peculiar interaction where the proton transfer reaction was enhanced by the excitation of the internal rotation. However, the detailed mechanism of this interaction has been completely unknown.
In this project, new method and computer code to treat this problem were developed and were applied to the 5-methyl-9-hyodroxyphenalenone, 2-methyl-malonaldehyde and 5-methyl-tolopolone. The developed method and computer were essentially an extension of the Reaction Surface Hamiltonian method for the systems that have plural numbers of large amplitude motions. In the application, the interaction mentioned above was surely reconfirmed and the detailed mechanism of this interaction was also successfully analyzed. In addition to this analysis, a new fact was found when the internal rotation was in the highly excited states. It is that the proton transfer reaction was obstructed by the excitation of the internal rotation in the highly excited rotational states. In this project, the reason and the mechanism of this phenomenon were also analyzed.
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