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.

Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study

CAPPELLI, Chiara;
2001

Abstract

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/59374
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