Conformational studies of quaternary ammonium ions. Part II. Molecular mechanical calculation of conformation energies of β-substituted ethyltrimethylammonium ions

Abstract

The results are reported of calcultions of the molecular geometries of choline ion, acetylcholine ion, chlorocholine ion, thiocholine ion, and n-propyltrimethylammonium ion, in which electrostatic interaction energy, van der Waals interaction energy, and torsional energy have been taken into account. The results are in good agreement with those of X-ray analysis of crystal structures and n.m.r. analysis in heavy water solutions.