In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor DeKock will examine the electronic structure and chemical bonding of a number of transition-metal clusters that include main-group atoms. The Fenske-Hall method will be applied to a cluster of cobalt, boron, and phosphorus atoms, to a cluster containing iron and phosphorus, to a cluster containing titanium, sulfur, and iron, to a cluster anion containing iron and sulfur, and to a cluster containing zirconium and phosphorus. The reasons for change of mode of coordination and bond order upon a two-electron oxidation or reduction will be studied. Additional transition metal atom complexes containing the disulfur ligand will be examined for their bonding properties and behavior toward oxidation or reduction.
