Computational and Experimental Characterization of Homogeneous Catalysts

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With funding from the Inorganic, Bioinorganic and Organometallic Chemistry program, Professor Clark Landis of the University of Wisconsin, Madison will undertake the development of new computational and experimental tools for elucidation of solution structures of organometallic molecules. Valence bond, molecular mechanics and ensemble calculations will be used to model transition-metal catalysts and their reaction pathways. 2D NMR studies will be used to correlate the theoretical models with the structures and reactivities of the molecules in solution. New methods for the determination of structures of transition metal organometallic molecules in solution will be studied. The computational methods developed will allow for the determination of structures using molecular mechanics methods that are specifically tailored to include parameters for transition metals. While such calculations are widely used for small organic molecules and proteins, the inclusion of transition metals requires the development of new parameters to describe the force fields around the metal atoms. Consequently, these calculations are still emerging in their ability to computationally model the structures of organometallic molecules. Algorithms derived from this work will be made readily accessible to other researchers, who are expected to use them to understand catalytic activity and shape interactions involving transition metal ions.