DFT studies of dehydrogenation of ammonia–borane catalyzed by [Ir(ItBu′)2]+: A proton transfer mechanism

• Published in: Computational and theoretical chemistry Vol. 1048; pp. 1 - 6
• Main Authors: Ai, Dong-Xia, Qi, Zheng-Hang, Ruan, Gui-Yu, Zhang, Ye, Liu, Wei, Wang, Yong
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.11.2014
• Subjects: Ammonia borane; Dehydrogenation mechanism; Density functional theory; Density functional theory; Ammonia borane; Dehydrogenation mechanism
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2014.08.016

A DFT study of the catalytic mechanism of the dehydrogenation of ammonia borane (NH3BH3) has been investigated by [Ir(ItBu′)2]+. A proton transfer mechanism is mostly kinetically favorable with the lowest activation barrier. [Display omitted] •We studied the dehydrogenation mechanisms of ammonia–borane (AB) by [Ir(ItBu′)2]+.•AB dehydrogenation proceeds via a proton transfer mechanism.•The proton transfer pathway is more kinetically favorable than stepwise and concerted B–H/N–H activations. 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.