Towards a Low-Barrier Transition-Metal-Free Catalysis of Hydrogenation Reactions: A Theoretical Mechanistic Study of HAlX4-Catalyzed Hydrogenations of Ethene (X = F, Cl, and Br)
Ab initio molecular orbital theory at the MP2/6-311+G(3df,2p)//B3-LYP/6-31G(d) level has been used to study the transition-metal-free catalysis of the hydrogenation of ethene. Catalysis by HX, (HX)2 and HAlX4 (X = F, Cl, and Br) has been examined. Both concerted pathways and stepwise pathways involving CH3-CH2X-type intermediates have been characterized. The former are energetically preferred in the case of the HX- and (HX)2-catalyzed reactions. However, for the HAlX4-catalyzed hydrogenations,...[Show more]
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|Source:||Journal of Physical Chemistry A|
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