This award in the Inorganic, Bioinorganic, and Organometallic Chemistry Program provides support to Dr. Thomas R. Cundari, Chemistry Department, University of Memphis, for continued development of computational approaches to modeling the bonding and reactivity of inorganic and organometallic complexes. Molecular mechanics strategies, which are less computationally intensive, will be applied to transition metal complexes, particularly to develop a force field to efficiently and accurately predict geometries. Three specific areas will be emphasized: methane activation by mercury complexes, multiply bonded transition metal complexes, and molecular mechanics of biochemical and catalytic intermediates. The mercury system differs from more usual high- or low-valent oxidation methods and the electronic details of the activation process are not well understood. Transition metals that participate in multiple bonding to heavier main group elements have potential in advanced materials and in catalysis, and more efficient methods for modeling the chemistry of these systems will be developed. Describing the electronic properties of molecules containing transition metals and a large number of atoms is a computational challenge, and it is particularly difficult to develop effective methods for modeling their dynamical behavior or reactivity with other molecules. Dr. Cundari will use new and efficient computational approaches for describing these molecules and their changes during important catalytic reactions.
