A computer simulation of the solvation of a solvatochromic pyridinium betaine

Abstract

A computer simulation study has been carried out of the solvation of a pyridinium betaine by ten different solvents and the interaction energies correlated with the solvatochromic E_T values. In the cases of CHCl₃ and CH₃OH a multiple solvent docking simulation was carried out. It is suggested that this molecular modelling approach is a useful complementary technique to the gas-phase studies of the initial stages of solvation.