ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Theoretical study of structure of the 1,2-disubstituted derivatives of ethane. II. Conformations of 2-mercaptoethanol and 1,2-ethanedithiol

P. Zahradník, J. Masler, and J. Leška

Department of Organic Chemistry, Faculty of Natural Sciences, Komenský University, 842 15 Bratislava

Abstract:  The conformations of 2-mercaptoethanol and 1,2-ethanedithiol were studied by the semiempirical CNDO/2 and PCILO methods. As for 2-mercaptoethanol, there are small energetic differences between energetically preferable conformations and the order of particular conformations is not quite in agreement with experimental data. As for 1,2-ethanedithiol the interatomic repulsion is the decisive factor which is in agreement with experiment.

Full paper in Portable Document Format: 362a207.pdf

Chemical Papers 36 (2) 207–212 (1982)