Elucidation of reaction mechanism and control method of photoexcitation dynamics in copper complexes

2020 Fiscal Year Final Research Report

• Project/Area Number: 16KT0165
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 特設分野
• Research Field: Transition State Control
• Research Institution: Kyoto University (2018-2020); University of the Ryukyus (2016-2017)
• Principal Investigator: Higashi Masahiro 京都大学, 工学研究科, 准教授 (20611479)
• Project Period (FY): 2016-07-19 – 2021-03-31
• 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

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.

Free Research Field

理論化学

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。