In 2013, Goldberg reported the discovery of an iridium CNC pincer complex active in alkane dehydrogenation in the presence of dioxygen and dinitrogen, and which in fact uses O2 as a hydrogen acceptor. In this work, four mechanisms for the insertion of O2 into the Ir-H bond of (dmPhebox)Ir(H)(OAc) are studied using density functional theory (DFT) methods. It is found that inner-sphere coordination of O2 is necessary in the first step to enable one-electron chemistry at the iridium-hydride bond.

Oxidation of an iridium hydride pincer complex by O2: A DFT study

253rd National Meeting (2017)

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