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Methane activation by chromium oxide cations in the gas phase: A theoretical study

Density Functional Theory, in its B3LYP formulation, was used to explore quantitative details of the potential energy hypersurfaces for the CH bond activation reaction of methane by chromium dioxide cation. Both doublet ground and quartet excited states of the cation were considered, and all the minima and transition states localized along the paths leading to the formation of the experimentally observed products were characterized. All the calculated paths involve spin inversions that decrease the barrier heights of the involved transition states but do not play a significant role. Reaction pathways were also studied employing the nonhybrid BP86 functional, the reparametrized B3LYP* functional, and the CCSD(T) approach. Because other examples in the literature indicate that sequential ligation enhances the reactivity of bare transition metals cations, the state‐selective reactivity of the chromium monoxide cation with respect to methane was also investigated and compared with that of the bare cation. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 174–187, 2006