Abstract
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.
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