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 silacarbamic acid and several derivatives

M. Remko

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Comenius University, CS-83232 Bratislava

Abstract: Ab initio SCF method (STO-3G basis) has been used to determine equilibrium geometry in silacarbamic acid, methyl silacarbamate, ethyl silacarbamate,N-methylsilacarbamic acid, and methyl N-methylsilacarbamate. Rotational barriers for the rotation about the N—Si bond have been computed. At the STO-3G level, the calculated barriers lie in the range of 20—30 k J mol^-1 These energy barriers are progressively higher as the basis set is enlarged. The changes in gross atomic charges of silacarbamate group upon methyl substitution, resulting from the STO-3G ab initio calculations of silacarbamates studied, were also investigated.

Full paper in Portable Document Format: 435a601.pdf

Chemical Papers 43 (5) 601–608 (1989)