2018 Fiscal Year Final Research Report
Development of theoretical analysis method for proton coupled electron transfer reaction
| Project/Area Number |
17H06928
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
Hori Yuta 九州大学, 先導物質化学研究所, 学術研究員 (40806915)
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| Project Period (FY) |
2017-08-25 – 2019-03-31
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| Keywords | プロトン共役電子移動 / 透熱ポテンシャル / 量子ダイナミクス / 分子間プロトン移動 / 金属オキソ錯体 |
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| Outline of Final Research Achievements |
Proton coupled electron transfer (PCET) reaction is a fascinated phenomenon for theoretical calculations, because PCET has a remarkable quantum effect and its analysis is experimentally difficult. In this work, diabatic potential energy is focused to account for electron transfer in PCET. We proposed a simple method for constructing the diabatic potential of intermolecular proton transfer. Furthermore, we formulated and implemented a quantum dynamics calculation method based on fluid dynamics to conduct analysis for accounting quantum effects in proton transfer. In addition, we also elucidated the reaction mechanisms in the reaction systems involving PCET using theoretical calculations.
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| Free Research Field |
理論化学
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| Academic Significance and Societal Importance of the Research Achievements |
プロトンと電子がカップリングして起こるプロトン共役電子移動(PCET)反応は、酵素反応の活性化など様々な反応過程で起こる反応であり、その反応機構の解明は、タンパク質の機能発現機構の解明だけでなく、PCETが起こる一般的な化学反応機構の理解につながる。プロトンや電子は量子効果が顕著に現れるため、その解析は、実験的には困難であり、理論計算による解析が必須となる。本研究で提案した解析法や実際の反応解析は、PCET反応が関わる様々な反応系へと展開可能であり、PCET反応の一般的な理解のための足掛かりとなる。
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