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

I. Meurisse , P.J.A. Ribeiro‐claro , J.J.C. Teixeira‐dias , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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. Copyright © 1995 John Wiley & Sons Ltd.

Domaines: Chimie théorique et/ou physique

I. Meurisse, P.J.A. Ribeiro‐claro, J.J.C. Teixeira‐dias, Claude Pouchan. Conformational equilibria for 3‐methylstyrene: Raman and FTIR spectra and ab initio calculations. Journal of Raman Spectroscopy, 1995, 26 (12), pp.1033-1037. ⟨10.1002/jrs.1250261203⟩. ⟨hal-01598780⟩