title: Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspective.
abstract: We report detailed study focused on the electron density redistribution during the simple oxidative addition reaction being the crucial stage of various catalytic processes. The bonding evolution theory based on the electron localization function and Thom's catastrophe theory shows that activation of methane's C-H bond by Pd atom consist of six elementary steps. The important feature revealed is the pronounced reorganization of Pd's outer core maxima corresponding to N-shell electrons of metal. Electronic rearrangements identified in this model reaction are likely to be the case in the more complex reactions of the same type involving transition metal compounds and, in principle, can be observed by modern ultrafast spectroscopy and diffraction techniques.
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Avenue 3, Novosibirsk, 630090, Russian Federation.
authors.forename: Anton S
authors.initials: AS
authors.lastname: Nizovtsev
mesh_terms: D002384:Catalysis; D008697:Methane / Q000737:chemistry*; D010084:Oxidation-Reduction; D010165:Palladium / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D010165:Palladium; D008697:Methane
keywords: bond activation; catastrophe theory; electron localization function; electronic structure; reaction mechanism