Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H2 addition to an unsaturated 14 e cationic Ir(III) complex to yield a dihydride Ir(III) complex. Further, we also present two mechanisms that can explain the experimentally observed incorporation of deuterium into the tert-Butyl (tBu) groups of the N-heterocyclic ItBu ligands.