title: On the mechanism of the palladium bis(NHC) complex catalyzed CH functionalization of propane: experiment and DFT calculations.
abstract: We report a detailed mechanistic study on the CH functionalization of alkanes by palladium complexes with chelating bis(N-heterocyclic carbene) (NHC) complexes. The experimental results are complemented by detailed DFT calculations, which allow us to rationalize the regioselectivity and the catalytic activity. The study includes a library of catalysts with different electronic and steric properties, kinetic data, and isotope effects. The combined experimental and computational results favor a mechanism involving organometallic palladium(IV) intermediates. Furthermore, it is shown that at high halide loadings a different mechanism is operative.
authors.affiliation: Physikalische Organische Chemie, Technische Universität Dresden, 01069 Dresden (Germany), Fax: (+49) 351 463-39679.
authors.forename: Dominik
authors.initials: D
authors.lastname: Munz
authors.forename: Thomas
authors.initials: T
authors.lastname: Strassner
keywords: CH activation; DFT; NHC; alkanes; palladium