New Computational and Experimental Methods for the Structural Characterization of Organometallics

University Of Wisconsin-Madison, Madison WI

Investigators

Abstract

The Inorganic, Bioinorganic, and Organometallic Chemistry Program of the Chemistry Division is supporting Professor Clark Landis, Chemistry Department, University of Wisconsin - Madison, for the development of new computational and experimental tools for elucidation of solution structures of organometallic molecules. Valence bond, molecular mechanics and hybrid quantum mechanical/molecular mechanics computational methods will be used to model transition-metal catalysts and their reaction pathways. Sophisticated 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. This project combines sophisticated theory and spectroscopy to devise new methods of determining details of the structures of organometallic molecules and of their ability to catalyze chemical reactions. Algorithms derived from this work will be made readily accessible to other researchers so that it can be widely used to understand catalytic activity and shape interactions involving transition metal ions.