Abstract
The mechanism of Ti2+ catalyzed cyclohexane dehydrogenation had been studied at the B3LYP level of density functional theory (DFT). The first molecular dehydrogenation products were [Ti2(C6H10)]+ and H2, this process proceeded quite facile. After the elimination of the first molecular H2, there were two competitive mechanisms, one was the same-face dehydrogenation, the other was the H/D scrambling mechanism. The activation barrier for rate determining step of same-face dehydrogenation was 15.34kcal/mol, while 14.49kcal/mol for the different-face dehydrogenation which was more favorable than same-face one. Whole reaction proceeded in mixed potential energy surfaces (PESs) and the reaction products were mixture of the doublet and the quartet states. We calculated also all minimum energy crossing points (MECPs) between potential energy surfaces and analyzed bonding orbital of MECPs.
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