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

Ab initio SCF study of geometry and internal barriers to rotation of thiocarbamic S-acid and some of its derivatives

M. Remko

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Comenius University, CS-832 32 Bratislava

Abstract: The ab initio SCF method was applied to determine the equilibrium geometry of the following thiocarbamate-containing molecules: thiocarbamic S-acid, N-methylthiocarbamic S-acid, N-vinylthiocarbamic S-acid, S-methyl thiocarbamate, S-methyl N-methylthiocarbamate, and S-methyl N-vinylthiocarbamate. Energy barriers to rotation about the C-N bond (calculated at the STO-3G level of theory) lie in the range of 50-60 kJ mol^-1. The structural and energetic parameters calculated were compared and discussed with the analogous data for carbamic acid and its sulfur isologues.

Full paper in Portable Document Format: 446a825.pdf

Chemical Papers 44 (6) 825–832 (1990)