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Computational studies of alkane C-H functionalization reactions

Large quantities of light alkanes from natural gas and readily available aromatic hydrocarbons provides motivation to develop homogeneous catalytic C-H bond functionalization reactions. A long-term goal of my group is to use computational chemistry tools to develop general principles on mechanisms, intermediates, reactivity, and selectivity for hydrocarbon C-H functionalization reactions by p-block main-group compounds as well as provide prediction of new catalysts. Read about our work on TlIII, PbIV, IIII, and HgII (Science 2014, 343, 1232; Angew. Chem. Int. Ed. 201453, 10490; Organometallics 201534, 5485; ACS Catal. 20166, 4312; Organometallics201736, 109).

Alkane C-H
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We thank the U.S. Department of Energy, Office of Basic Energy Sciences, Catalysis Sciences for support of this work “Theory of Main-Group, p-Block Hydrocarbon Functionalization Reactions” DE-SC0018329.