C. Cappelli et al., Solvent effects on trans/gauche conformational equilibria of substituted chloroethanes: a polarizable continuum model study, J PHYS CH A, 105(48), 2001, pp. 10807-10815
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.