A fundamental involvement of solvent fluctuations often arises in solution reactions, where the coupling between the solute structural change and solvent fluctuations plays a decisive role in reaction kinetics. In this study, the rate constants associated with the ring-closing reaction of 1,3,3-trimethylspiro(indoline-2,3′-naphtho[2,1-b][1,4]oxazine) (SNO) are numerically analyzed by means of the one-dimensional Grote–Hynes model and two-dimensional Fokker–Planck equation with sink term model, respectively. The solute–solvent coupling parameter Ccoupled was evaluated in terms of the non-equilibrium solvation energy, which was directly computed by molecular dynamics (MD) simulations. The correlation between the solute–solvation coupling magnitude and the ring closure mechanism in solution are discussed.

中文翻译：

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螺恶嗪热逆向闭环反应中溶质-溶剂偶联量的数值分析

溶剂波动的基本参与通常出现在溶液反应中，其中溶质结构变化和溶剂波动之间的耦合在反应动力学中起着决定性的作用。在这项研究中，与 1,3,3-三甲基螺（二氢吲哚-2,3'-萘并[2,1-b][1,4]恶嗪）（SNO）的闭环反应相关的速率常数在数值上是分别通过一维 Grote-Hynes 模型和带有汇项模型的二维 Fokker-Planck 方程进行分析。溶质-溶剂耦合参数 Ccoupled 根据非平衡溶剂化能进行评估，该能量通过分子动力学 (MD) 模拟直接计算。讨论了溶液中溶质-溶剂化耦合大小与闭环机制之间的相关性。