Influence of the solvation model and the solvent on the gauche-trans equilibrium of 1,1,2-trichloroethane

Computational methods have been used to investigate the gauche-trans equilibrium of 1,1,2-trichloroethane in the gas-phase, carbon tetrachloride, chloroform, octanol and aqueous solutions. Systematic studies have been performed in solution in order to compare the capabilities of continuum and discrete solvation models. More specifically, the solvent effects were simulated using the polarizable continuum model, the continuum Onsager model and classical molecular dynamics. The results allow us to discuss the performance of the different methods to reproduce the conformational preferences of small molecules in solution. (C) 2004 Elsevier B.V. All rights reserved.