F. Alcudia, J. García-Ruano, C. Sieiro
1979
Citations
0
Influential Citations
3
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract This paper is a theoretical conformational analysis of 2-methylsulphonyl-1-phenylethanol, previously studied experimentally by 1H NMR spectroscopy. CNDO/2 is used in the original parametrization. The calculations predict, as being more stable, the conformation in which the methylsulphonyl group has an anti disposition with respect to the phenyl group. The different bonded and non-bonded interactions are analyzed in order to explain the stabilization factors.