Earth-abundant Metal Catalysts for the Functionalization of Strong Carbon-Hydrogen Bonds

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With this award, the Chemical Catalysis Program of the Division of Chemistry is funding Professor Thomas R. Cundari of the University of North Texas to use advanced scientific computing to understand the chemistry of "green" metal catalysts. "Green" replacements for precious metals catalysts are increasingly sought by the scientific and industrial communities as concerns grow for the geopolitical realities, high costs and ecological issues associated with these metals. In considering catalytic chemistry alternatives, advanced scientific computing permits the comparative study of economical, earth-abundant metals with oft-employed expensive, rare transition metals. The goal is to establish the proper computational tools, such that these metals might be compared as catalyst candidates with some level of predictability. Particular emphasis is being given to catalysts for formation of bonds between the elements of carbon and nitrogen as well as carbon and oxygen, which are important reactions for transforming hydrocarbon resources from petroleum and natural gas into more valuable chemical compounds. Students participating in this project are receiving cutting edge training for future careers in the STEM workforce.Professor Cundari is performing computational chemistry studies on potential earth-abundant catalysts based upon metals from the middle transition series. The research project is focusing on catalysts for the activation and functionalization of hydrocarbons, especially those found in natural gas. The essential chemical characteristics that determine the preferred pathway carbon-hydrogen bond activation and subsequent carbon-X (X = nitrogen or oxygen) bond formation (functionalization) are being investigated. Of particular interest are the studies of several promising new classes of transition metal complexes, including those for which carbon-hydrogen bond activation can be triggered by coordination of a Lewis base.