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EnglishConformational 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.
| Titolo: | Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study | |
| Autori: | ||
| Data di pubblicazione: | 2001 | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp013049f | |
| Handle: | http://hdl.handle.net/11384/59374 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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