Mechanisms for catalytic activation and functionalization of alkanes by metal-oxo sites

Advances in theoretical and computational chemistry are making it practical to use first principles based predictions of the mechanisms for homogeneous and heterogeneous catalytic processes. We will highlight some recent advances in methodology relevant to catalysis and will illustrate them with recent applications to problems involving; Mechanism of activation of Porphyrin Metal oxo bonds for functionalization of methane; Mechanisms for selection oxidation and ammoxidation of propane and propene on multimetal oxides; Mechanism of activation of butane selective oxidation on Vanadium pyrophosphate catalysts. This material is based upon work supported as part of the Center for Catalytic Hydrocarbon Functionalization, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001298.