Experimental and Theoretical Study of Ligand Steric Effects in Homogeneous Catalysis

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The Chemical Catalysis Program in the Chemistry Division at the National Science Foundation supports Professor Kevin Shaughnessy of the University of Alabama, for a combined experimental and theoretical investigation of the ligand structural effects on the performance of Pd catalysts for coupling reactions. The goal of this work is to understand the balance of steric and electronic properties of the ligands, typically phosphines, that make one catalyst operate at a faster rate or with higher turnover numbers than another. The Pd catalyst systems to be investigated here are popular reagents due to their high functional group compatibility and ease of use.The broader impacts of this research are centered in the combination of experimental and theoretical approaches to the problem of catalyst structure/reactivity relationships. The systematic approach applied through this collaboration will expose students to both techniques simultaneously, making it an excellent training ground for young scientists. The potential for rational design of new catalyst systems with improved performance is important for conservation of natural resources and the construction of "atom economical" manufacturing processes.