Dynamically solvent-induced chemical reactions in condensed phase : A joint study of theory and experiment

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550058
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Organic chemistry
• Research Institution: Nagasaki University
• Principal Investigator: SHIGEMITSU Yasuhiro 長崎大学, 工学研究科, 准教授 (50432969)
• Co-Investigator(Kenkyū-buntansha): OHGA Yasushi 大分大学, 工学部, 教授 (60252508)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 溶媒効果 / 反応速度理論 / 分子動力学法 / 非平衡状態 / 量子化学計算 / 有機固体 / 光物性

Outline of Final Research Achievements

The essential role of solute-solvent interactions in chemical reaction rate was jointly studied by computational and experimental approaches. Under the breakdown of thermodynamic equilibrium, the isomerization reaction rates of azobenzenes were computationally analyzed by molecular dynamics simulations which qualitatively reproduced the reaction rate retardness (Krameres turnover) caused by enhanced solvent viscosity under high pressure. Alternatively, the experimental analysis of the isomerization reaction rates of 1-benzopyrans (chromenes) elucidated the microscopic environment of solute-solvent interactions at molecular revel.

Free Research Field

有機化学、物理化学、計算化学