LI Anjun, ZHU Yuanqiang, SU Hong, YANG Zehong. Mechanism of Acetylenic-Keton Intramolecular Cyclization Reaction Catalyzed by AuCl3[J]. Chinese Journal of Computational Physics, 2017, 34(6): 679-684.
Citation: LI Anjun, ZHU Yuanqiang, SU Hong, YANG Zehong. Mechanism of Acetylenic-Keton Intramolecular Cyclization Reaction Catalyzed by AuCl3[J]. Chinese Journal of Computational Physics, 2017, 34(6): 679-684.

Mechanism of Acetylenic-Keton Intramolecular Cyclization Reaction Catalyzed by AuCl3

  • Density functional theory with B3LYP functionals was used to study generating phenanthrene derivatives mechanism of acetylenic-keton intramolecular cyclization reaction catalyzed by AuCl3. It shows that the reaction can occur through 2+2 and 2+6 reaction pathways with and without AuCl3 catalyst. Without catalyst, energy barrier of rate determining step of 2+2 pathway is lower than that of 2+6 pathway by 32.01 kJ·mol-1. Reaction mainly occurs through 2+2 pathway. With AuCl3 catalyst, dominent reaction pathway is still 2+2 pathway with an energy barrier of rate determining step of 137.05 kJ·mol-1. Energy barrier of rate determining step of four-membered ring pathway with AuCl3 catalyst is 102.72 kJ·mol-1 lower than that of reaction without catalyst. This difference indicates that AuCl3 is an efficient catalyst which can raise reaction rate and moderate reaction condition.
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