Inorganic Chemistry
Inorganic Chemistry
5 years ago

Methane C–H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory Study

Methane C–H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory Study
Thomas R. Cundari, Ahmad Najafian
Density functional theory calculations are used for the conversion of methane to methanol by 3d transition-metal methoxide complexes with potentially redox-noninnocent ligands. The early-to-middle metals go through oxidative hydrogen migration, while late 3d metals undergo a pathway that is more akin to σ-bond metathesis. Notably, the d electron count is a more significant factor than the metal formal charge in controlling the thermodynamics and kinetics of C−H activation, with late 3d metal methoxides with high d counts preferred.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01736

DOI: 10.1021/acs.inorgchem.7b01736

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