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

Ab initio study of geometry and internal rotational barriers of dithiocarbamic acid and several derivatives

M. Remko and J. Čižmárik

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

Abstract: Ab initio molecular orbital methods are used to study the effect of substituents on the geometry and internal rotational barriers of dithiocarba­mate group in the dithiocarbamic acid, N-methyldithiocarbamic acid, methyl dithiocarbamate, methyl N-methyldithiocarbamate, and methyl N-vinyldithiocarbamate. At the STO-3G level, the calculated barriers lie in the range of 65—80 kJ mol^-1 . These energy barriers become progressively higher as the basis set is enlarged.

Full paper in Portable Document Format: 442a151.pdf

Chemical Papers 44 (2) 151–158 (1990)