L. A. D. Carvalho, A. Costa, J. Teixeira-Dias
Feb 1, 1990
Citations
0
Influential Citations
23
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Abstract A comparative ab initio study of the internal rotations in ethylamine and n-propylamine using a 3-21G(N * ) basis set and fully optimized geometries is presented. For n-propylamine, the NH 2 rotation about the :N-C bond, for a trans skeleton, and the rotations about the C1-C2 bond, for trans and gauche orientations of the nitrogen lone pair, are considered.