UTILIZATION OF D(0), D(1), D(2) ELECTRON CONFIGURATIONS TO OBTAIN PARAMETERS FOR TRANSITION METALS IN THE MOLECULAR MECHANICS OF DIOXO- OR DIIMIDO-TETRAHEDRAL COMPLEXES (CR, MO, RE, OS)

摘要

Molecular mechanics is applied to the prediction of the geometries of a family of 16 dioxo- or diimido-tetrahedral transition metal complexes, of which the crystal geometries are known. These compounds exhibit strong deformations of valence angles about the metal (81-136 degrees). Missing parameters involving metal atoms are designed, not for individual metals (Cr, Mo, Re, Os), but according to the electron configuration d(0), d(1), d(2) of the metal. With this method, satisfactory geometries are obtained, and only a small number of parameters are required. [References: 28]