Peng Liu, PhD, Professor of Chemistry University of Pittsburgh

Title of talk: Modeling Catalytic Organic Reactions

Abstract: New computational approaches have been used to understand and predict the reactivity and selectivity of various C–H bond and olefin functionalization reactions. Although steric and electronic effects have long been used to control organic reaction reactivity and selectivity, other factors, such as non-covalent interactions and catalyst flexibility and rigidity, are poorly understood and thus rarely leveraged in new reactions. Energy decomposition analysis (EDA) methods were used to quantitatively analyze covalent and non-covalent interactions between the catalyst and the substrate, providing a straightforward way to identify the dominant factors controlling reactivity and selectivity. These approaches were applied to conformationally flexible catalyst systems, including transition metal catalysts with conformationally flexible and hemilabile ligands, asymmetric ion-pairing catalysis, organic reactions in solution, and stereoselective biocatalytic reactions. In collaboration with synthetic experimental groups, we are exploring how the theoretical insights, in particular, quantitative descriptions of noncovalent interactions and catalyst flexibility effects, can be employed to guide rational catalyst design and discovery.