As fossil fuels become more scarce and alternative energy sources are not ready to take their place new low-quality dirty petroleum feedstocks become more needed options. Although these low-quality feedstocks are abundant, they typically contain large amounts of heterocyclic organonitrogen and organosulfur compounds as impurities.   To avoid the relase of greenhouse gasses these feedstocks need to be “cleaned” via hydrodenitrogenation (HDN) and desulfurization (HDS) to remove NH3 and H2S impurities. In this talk, DFT calculations are performed for the actinide systems Cp2Th and Cp2U. Experimentally, these systems exhibit a rich chemistry towards heterocyclic substrates (C-H/C-N activation, ring-opening, dearomatization). Computations will be performed to predict how well this chemistry extends to pyridine, thiophene, and furan ring opening, as these have been some of the most difficult contaminants to process via conventional HDN/HDS/HDO routes.

DFT studies of Cp2An(P)2 complexes as catalysts for pyridine and thophene ring opening

249th National Meeting (2015)

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