Solvent effects on trans/gauche conformational equilibria of substituted chloroethanes: a polarizable continuum model study

Conformational equilibria of 1,2-dichloroethane, 1-chloro-2-fluoroethane, a nd beta -chloropropionitrile have been investigated in various solvents by using the polarizable continuum model (PCM). Two approaches for the evaluat ion of trans/gauche free energy differences have been compared: (a) the use , together with experimental intensities, of calculated infrared absorption coefficients and Raman scattering cross sections proper for each solvent; (b) the use of ab initio B3LYP/6-311+G** energy calculations in solution. T he agreement between the two approaches is good. The importance of using ab sorption coefficients and Raman scattering factors proper for each solvent is discussed.