Theoretical Study of the Rotational Isomerism and Vibrational Spectra of Methyl Vinyl Sulfide

Article type: Research Article

Authors: Frolov, Yu. L. | Chipanina, N.N. | Sapoznikov, Yu. M.

Affiliations: Irkutsk Institute of Organic Chemistry, Siberian Division RAS, Irkutsk 664033, Russia

Note: [] Irkutsk Institute of Organic Chemistry, Siberian Division RAS, Irkutsk 664033, Russia

Abstract: The methyl vinyl sulfide (MVS) molecule is investigated by means of the nonempirical HF SCF calculation with full optimization of its geometry (basis sets 6–31G* for sulfur and 6–31G for other atoms). Energy difference for the cis (θ = 0°) and gauche (θ = 134.4°) rotational isomers is 207.2 cm−1. The most conformationally sensitive MOs are determined. Dipole moments and vibrational spectra for MVS are measured and also calculated for both isomers.

DOI: 10.1080/13583149612331338787

Journal: Main Group Chemistry, vol. 1, no. 4, pp. 445-450, 1996