Elucidation of reaction mechanism and control method of photoexcitation dynamics in copper complexes
| Project/Area Number |
16KT0165
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 特設分野 |
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| Research Field |
Transition State Control
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| Research Institution | Kyoto University (2018-2020)
University of the Ryukyus (2016-2017) |
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Principal Investigator |
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| Project Period (FY) |
2016-07-19 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Keywords | 光励起ダイナミクス / 銅錯体 / 分子シミュレーション / 励起状態 / 光物性 / 溶媒効果 / 比旋光度 / TCNQ / テルペノイド / 理論解析 / ビスジイミン銅(I)錯体 / 金(I)三量体錯体 / HBT / Au3錯体 / 分子動力学シミュレーション / 振動コヒーレンス / 金属錯体 / 反応制御 |
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| Outline of Final Research Achievements |
In this study, we have applied our original computational method that efficiently combines molecular dynamics simulation and quantum chemical calculation to analyze the molecular mechanism of photoexcitation dynamics in bisdiimine copper(I) complexes. The results of non-adiabatic molecular dynamics simulations showed that the surrounding solvent molecules have a significant effect on the photoexcitation dynamics. The analysis of the potential energy surface suggests that the singlet highly excited state quickly relaxes to the singlet first excited state. Furthermore, the theoretical analysis of the photophysical properties of various materials such as Au(I) trimer complexes, HBT, and TCNQ were also carried out, and the influence of the solvent on the photophysical properties were particularly clarified.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究では、特に環境の効果に着目し、周囲の溶媒が光励起ダイナミクスや吸収スペクトルなどの光物性に大きな影響を与えることを理論計算により明らかにした。これまで光物性の解析に置いて環境の効果はあまり着目されておらず、その重要性を示したことは学術的に大きな意義があったと考えられる。今後、本研究で得られた成果が、光エネルギーの有効利用の手がかりとなり、光触媒や太陽電池などの分子設計の指針となることも期待される。
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Report
(6 results)
Research Products
(36 results)
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[Journal Article] Four Aromatic Sulfates with an Inhibitory Effect against HCV NS3 Helicase from the Crinoid Alloeocomatella polycladia2017
Author(s)
Idam Hermawan, Atsushi Furuta, Masahiro Higashi, Yoshihisa Fujita, Nobuyoshi Akimitsu, Atsuya Yamashita, Kohji Moriishi, Satoshi Tsuneda, Hidenori Tani, Masamichi Nakakoshi, Masayoshi Tsubuki, Yuji Sekiguchi, Naohiro Noda, Junichi Tanaka
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Journal Title
Marine Drugs
Volume: 15
Issue: 4
Pages: 117-117
DOI
Related Report
Peer Reviewed / Open Access / Acknowledgement Compliant
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