Article ID Journal Published Year Pages File Type
5394868 Computational and Theoretical Chemistry 2012 5 Pages PDF
Abstract
► [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.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
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
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