Analysis of dynamic factors controlling photochemical reaction pathways using a combination of quantum mechanical and molecular dynamics methods

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K05423
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• Research Institution: Kanagawa University
• Principal Investigator: Matsubara Toshiaki 神奈川大学, 理学部, 教授 (60239069)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: 光異性化反応 / 経路選択 / 円錐交差 / 動的因子 / 反応制御 / 分子動力学シミュレーション

Outline of Final Research Achievements

In recent years, photoisomerization has been widely applied to organic materials for optical switches and the syntheses of natural products. This reaction proceeds through a conical intersection between different electronic states, and the selection of the reaction channel at the conical intersection is crucial in controlling the reaction. In this study, we examined the dynamic factors that influence channel selection at the conical intersection for the photoisomerization of butadiene and azobenzene. Our results showed that dynamic factors such as thermal fluctuations and energy redistribution at the conical intersection play a significant role in channel selection.

Free Research Field

量子力学計算および分子動力学計算に基づく化学反応の解析と理論設計

Academic Significance and Societal Importance of the Research Achievements

光異性化反応における反応経路の選択は、異なる電子状態が交差する円錐状の領域で起こる。この反応経路の選択に影響を与える要因を明らかにできたことは、光異性化反応の制御や設計において学術的に重要である。光異性化の選択性を向上させることで、例えば、より高機能な光スイッチの開発が可能になり、医薬品の合成においては生産性の向上が期待でき、社会的意義がある。