Design and validation of non-metal oxo complexes for C–H activation

Abstract

We use our recent discovery of the reduction-coupled oxo activation (ROA) principle to design a series of organometallic molecules that activate C–H bonds through this unique proton/electron-decoupled hydrogen abstraction mechanism, in which the main group oxo moiety binds to the proton while the electron is transferred to the transition metal. Here we illustrate this general class of catalyst clusters with several examples that are validated through quantum mechanics calculations.