Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects.
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DOI: 10.1021/jacs.8b11739
Abstract: Mechanistic aspects of the C-H bond activation of methane by metal-carbide cations MC+ of the 3d transition-metals Sc-Zn were elucidated by NEVPT2//CASSCF quantum-chemical calculations and verified experimentally for M = Ti, V, Fe, and Cu… read more here.
Keywords: transition; metal carbides; carbide cations; metal ... See more keywords