Numerical Analysis of Solute–Solvent Coupling Magnitude in the Thermally Backward Ring Closing Reaction of Spirooxazines
Numerical Analysis of Solute–Solvent Coupling Magnitude in the Thermally Backward Ring Closing Reaction of Spirooxazines
复制标题
螺恶嗪热逆闭环反应中溶质-溶剂耦合程度的数值分析
DOI：
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发表时间：
2020
影响因子：
1.2
通讯作者：
·Yasuhi Ohga
中科院分区：
文献类型：
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作者：
Yasuhiro Shigemitsu;·Yasuhi Ohga
溶剂波动的基本参与往往出现在溶液反应中，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。采用一维Grote-Hynes模型和二维Fokker-Planck方程及汇项模型，对1，3，3-三甲基螺[吲哚啉-2，3 ′-萘并[2，1-B][1，4]恶嗪]（SNO）闭环反应的速率常数进行了数值模拟.溶质-溶剂耦合参数Ccoupled的非平衡溶剂化能，这是直接计算的分子动力学（MD）模拟。讨论了溶液中溶质-溶剂化耦合强度与闭环机理之间的相关性。
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.
影响因子：
2.9
作者：
Kamerlin, Shina C. L.;Warshel, Arieh
通讯作者：
Warshel, Arieh