Critical Evaluation of Metal Complex Molecular Mechanics. Part 1. Cobalt(III) Hexaamines.

The ability of available molecular mechanics programs to calculate structures and relative energies of metal complexes is examined via a comparative study of five different force fields: Molmec, Momec91(H), Momec91(C), Xnviron, and Spartan. The method used for assessing the validity of the force fields showed that four of the force fields were able to reproduce successfully the structures of various Co(III) hexaamine cations determined by X-ray analysis, even when these structures were considerably distorted. In certain cases, the calculated relative steric energies were not reliable. Small variations in force fields parameters sometimes led to large changes in the calculated steric energies, and in some instances, in the order of steric strain for different isomers. The most notable changes occurred when metal-dependent parameters were altered.