Activation of C–H bonds continues to be of considerable interest, whether as an elegant means for the synthesis of fine chemicals or as an efficient approach for the conversion of light hydrocarbons to more convenient liquid fuels at industrial scale. Metal-oxo species can serve as catalysts for such reactions, and many examples exist within homogeneous and heterogeneous systems, to include especially various metalloenzymes. Within this class of catalysts, considerable mechanistic variety exists, particular with respect to the relative synchronicity, both temporally and spatially, of the electron and proton transfers associated with an overall hydrogen-atom abstraction. Theory offers particularly useful tools for characterizing the details of such mechanisms, which can then be used to rationally tune a given system to optimize selected figures of merit. Examples will be discussed, especially in the context of copper-oxo species.

Mechanistic subtleties in mechanisms of C–H bond activation by metal-oxo species

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.