Modeling Activation of Small Molecules by Supported Transition Metals

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In this project supported by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor Christopher Cramer of the University of Minnesota and his research group will employ quantum chemical computational methods to explore a number of important chemical processes, including the activation of C-H bonds and molecular O2 and N2O, and water splitting by various mono-and bimetallic catalyst systems. As part of the investigation into these specific chemical systems, the Cramer team will also compare the results of density functional theory (DFT) calculations with the results of experiment and/or multireference wave function theory calculations. The goal of this comparison is to validate the application of the simpler DFT approach(es) to complex problems involving near degeneracies of frontier orbitals. Finally, Prof. Cramer will continue work on the incorporation of continuum solvation models into DFT and time-dependent DFT (TD-DFT). In addition to advancing our understanding of the specific chemical systems mentioned above, Prof. Cramer's research program will advance the fields of catalysis and computational chemistry, and possibly have implications for energy conversion technology. The research program will also provide a rich environment for the training of undergraduate and graduate students, and outreach activities by Prof. Cramer and his group will introduce the world of computational chemistry to audiences ranging from high school to post-secondary levels. Finally, Prof. Cramer will include results from his research in the next edition of his textbook, "Essentials of Computational Chemistry," and will make any software resulting from this work available to other researchers, thus broadening the impact of the project.