DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL FOR THE STUDY OF ELEMENTARY REACTION STEPS IN ORGANOMETALLIC CHEMISTRY

Approximate (A-DFT) Density Functional Theory is one out of a growing number of theoretical models by which one can study the dynamics and energetics of organometallic molecules. A-DFT calculations on a number of M-H,M-CH3 and M-CO bond dissociation energies are shown to be in good agreement with experiment. and geometries optimized by the same method are seen to compare favourably with observations. It is finally shown how the method can trace the reaction profiles of elementary reaction steps in organometallic processes.