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Conformational equilibria for 3-methylstyrene: Raman and FTIR spectra and ab initio calculations

✍ Scribed by I. Meurisse; P. J. A. Ribeiro-Claro; J. J. C. Teixeira-Dias; C. Pouchan

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 349 KB
Volume: 26
Category: Article
ISSN: 0377-0486
DOI: 10.1002/jrs.1250261203

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✦ Synopsis

Abstract

The Raman spectra of liquid 3‐methylstyrene show pairs of bands whose temperature‐dependent intensities clearly suggest the occurrence of a conformational equilibrium. From these bands, assigned to cis and trans conformers, a trans‐cis energy difference of 0.8 + 0.2 kJ mol^−1^ was obtained for the liquid phase. On the other hand, ab initio calculations at the 3‐21G^**^ and MP2/3‐21G* levels predict a cis form more stable than the trans form by less than 0.15 kJ mol^−1^, in good agreement with gas‐phase literature results.

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