Abstract
The catalytic dehydrogenation of ammonia borane (NH3BH3) with the Ir pincer complex, [Ir(ItBu′)2]+, has been investigated by density functional theory (DFT). A mechanism has been proposed for dehydrogenation process involving three possible pathways: stepwise B–H/N–H activation, concerted B–H/N–H activation and proton transfer mechanism. The facile occurrence of the studied systems was demonstrated by the activation barriers of the rate-determining steps. It was found that the proton transfer pathway is mostly kinetically favorable with the lowest activation barrier of 28.38kcal/mol.
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