Microscopic formulation of solute and solvent reactive coordinates for solution reaction and examination of contact-ion-pair formation of t-BuCl in four waters

摘要

The microscopic formulation of the solute and solvent reactive coordinates is reported. This formulation enables us to reduce the solution reaction to a simple barrier-crossing reaction on a potential-energy contour surface in the two-dimensional configuration space determined by these coordinates. We applied this formalism to the examination of the title reaction.