A New Approach to Empirical Intermolecular and Conformational Potential Energy Functions. III. Application of EPEN to the Conformational Analysis of 1,2-Disubstituted Ethanes

Abstract

An empirical potential using electrons and nuclei (EPEN) is described briefly and used to study the conformational properties of a set of 1,2-disubstituted ethanes, X-·CH2·CH2·Y where. = CH3, NH2, or OH. Minimum-energy conformations and dipole moments predicted by the EPEN calculations are in reasonable agreement with available experimental data. The EPEN method provides a computationally rapid yet reliable tool for obtaining dihedral angles, relative energies, and dipole moments of local minimum-energy conformations, as well as the dihedral angles and heights of internal rotational barriers between local energy minima, for alkanes, amines, and alcohols. © 1976, American Chemical Society. Al..