Computational Studies of Inorganic and Organometallic Complexes and Catalysts

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Dr. Thomas Cundari of the University of Memphis is supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program for research on computational chemistry of transition metal compounds and reactions. The nature and extent of pi-bonding in transition metal complexes of group 13 elements (principally boron and gallium) will be investigated by computational methods. Nonlinear optical properties of the dimer of osmium tetroxide will be computed for a number of configurations of the oxygen atoms of that species, and those studies will be extended to several types of condensed phases. Activation of C-H bonds in heterosubstituted alkanes, through interactions with bimetallic complexes, and in beta-X elimination will be studied computationally.This research program involves development of new computional methods to predict properties of inorganic materials, and also application of previously developed methods to systems of current experimental and technological importance. Details of bonding in metal-boron compounds are important in catalytic processes, nonlinear optical properties of condensed phases are of great present and future significance for electronic applications, and activation of C-H bonds is one of the main problem areas in synthetic and mechanistic chemistry, with many connections to important industrial and ecological processes.