速報 (Selected Papers)
クロメン誘導体の異性化反応に対する遷移パスサンプリング解析
キーワード:
キーワード Reaction Rate Theory,
Non-Equilibrium,
Transition Path Sampling,
Reaction Coordinate,
Committor
2025 年 24 巻 3 号 p. 69-71
詳細
2025 年 24 巻 3 号 p. 69-71
Chemical reactions with many degrees of freedom are governed by dynamic coupling between fast reaction modes and slow fluctuation ones, particularly in condensed phases. Although this coupling effect is absent when the system maintains chemical equilibrium throughout the reaction, the dynamic effect in solution can be clearly observed under extremely high-pressure conditions where the disparity in intrinsic timescales becomes large enough to disrupt chemical equilibrium between the solute and solvent. In the present study, we computationally investigate the dynamic coupling effect in the ring-closing reaction of chromene (naphtho[2,1-b]pyran), employing a simulation-based approach (Transition Path Sampling: TPS) combined with non-equilibrium reaction theory.
