Ab initio MO conformational study of ethylmethylamine

Abstract

The internal rotations in the ethylmethylamine molecule were studied using ab initio SCF-MO calculations with a 3-21G(N ∗) basis set and fully optimized geometries. Single-point calculations at the 6-31G ∗ and MP2/6-31G ∗ levels, using the 3-21G(N ∗) optimized geometries, were also performed. The energies and structures of several conformations determined by means of gradient geometry refinement are reported, and some conformationally dependent local geometry trends are discussed. The calculated molecular atomic charges and dipole moments are also reported.