New theory developments of chemical reactions that assume multiple proton transfer reactions as a typical example
| Project/Area Number |
23655008
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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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 名古屋工業大学, 工学(系)研究科(研究院), 准教授 (00226127)
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| Project Period (FY) |
2011-04-28 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2011: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | 多重水素移動反応 / 化学反応理論 / 量子ダイナミックス / 反応経路 / 反応曲面 / 生体関連分子 / 電子励起状態 / 量子論 / 反応メカニズム / 水素移動反応 / 7-アザインドール-水錯体 / ギ酸二量体 |
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| Outline of Final Research Achievements |
The obtained results of this research are classified as follows and the part of them were already presented in the academic meetings in Chemistry.
(1) Theoretical study of the modeling of potential energy surfaces in chemical reactions. (2) Theoretical study of the reaction mechanism of the multiple proton transfer reactions of bio- and the related molecules, such as acetic acid - methanol complex and 7-azaindole - water complex. (3) Theoretical study of the excited electronic states of formic acid dimmer and tropolone and the influence of them to the proton transfer dynamics. (4) Theoretical study of the multiple proton transfer reactions where multiple excited electronic states and the intersection of these states are involved, such as DNA base pairs. (5) Theoretical study of multiple proton transfer reactions in the hydrogen network system of H-F.
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Report
(5 results)
Research Products
(4 results)
