DFT modeling of a methane-to-methanol catalytic cycle via Group 6 organometallics: The role of metal in determining the mode of C-H activation

► [EpCr(CO)O]2+ is the most promising among the 12 Group 6 systems modeled. ► The preferred C-H activation path depends changes with changes in the metal. ► The order of energy impact is metal > supporting ligand > co-ligand.