Conformational equilibria of 1,2-dichloroethane, 1-chloro-2-fluoroethane, and beta -chloropropionitrile have been investigated in various solvents by using the polarizable continuum model (PCM). Two approaches for the evaluation 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. The agreement between the two approaches is good. The importance of using absorption coefficients and Raman scattering factors proper for each solvent is discussed.
|Autori:||CAPPELLI C; S. CORNI; J. TOMASI|
|Titolo:||Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study|
|Anno del prodotto:||2001|
|Digital Object Identifier (DOI):||10.1021/jp013049f|
|Appare nelle tipologie:||1.1 Articolo in rivista|