Empirical valence bond model of an S(N)2 reaction in polar and nonpolar solvents.
A new model for the substitution nucleophilic reaction (S(N)2) in solution is described using the empirical valence bond (EVB) method. The model includes a generalization to three dimensions of a collinear gas phase EVB model developed by Mathis et al. [J. Mol. Liq. 61, 81 (1994)] and a parametrization of solute-solvent interactions of four different solvents (water, ethanol, chloroform, and carbon tetrachloride). The model is used to compute (in these four solvents) reaction free energy profiles, reaction and solvent dynamics, a two-dimensional reaction/solvent free energy map, as well as a number of other properties that in the past have mostly been estimated.
Benjamin
Ilan
I
Department of Chemistry and Biochemistry, University of California, Santa Cruz, California 95064, USA. benjamin@chemistry.ucsc.edu