Molecular orbital studies of organometallic and inorganic compounds

Embodied in this work are four major chapters representing the culmination of two separate studies. The first topic is the study of migratory insertion of carbon monoxide into metal-alkyl bonds in organometallic systems. The second topic is the study of the bonding found in inorganic cluster compounds formed from heavy main group elements, in particular Zintl anions. Both of these studies were carried out with the aid of approximate and first principles theoretical methods.;Approximate PRDDO calculations and ab initio Hartree-Fock calculations employing a large basis set have been used to study the nature of methyl migration in pentacarbonyl(methyl)manganese(I). Geometries were determined at the PRDDO level, while energetics were evaluated using ab initio theory. The optimized geometry of the transition state has been obtained for the first time. The calculated barrier for the closed-shell migration (CO);A molecular orbital study of the effects of different alkyl substituents on the ease of group migration and the stability of the products formed in alkyl(pentacarbonyl)manganese(I) systems ((CO);The multiple scattering X;The SW-X...