Calculation of Potential Energy Sufaces for Ionpairs Derived fro the Alkali and Alkaline Earth Metal Reduction of some Substituted Ethylenes

Abstract

In the third part of the work potential energy calculations were carried out using the simple Peacock’s model as well as the more sophistication VSS method. The software developed for this work for plotting the potential energy surfaces from Peacock’s formulation was used to obtain potential energy surfaces for ortho, meta and para dicyanobenzenes. This was done to study the applicability of this method to heteroaromatics. Some discrepancies were observed as regards the position of the absolute minima. The VSS approximation was used to study the molecular electrostatic potential in the vicinity of some substituted ethylene e.g., styrene, trans stilbene and cis stilbene. These studies were carried out for neutral molecules as well as their dianions. The electrostatic potential energy contours for the dianions were used for the prediction of the position of the cation (or dication) in the ionpair. The VSS approximation calculates the electrostatic potential using the mo charge densities. These charge densities were calculated using different formulations in valence electron mo methods e.g., ab-initio, CNDO and MNDO methods.