部分周环反应活性和区域选择性——基于全反应路径形变-结合能分析的理论研究-reactivity and regioselectivity of partial circumferential rings theoretical study based on deformation-binding energy analysis of total reaction path.docxVIP

takes place via a concerted five-membered-ring transition state, leading to a 1,5-disubstiuted 1,2,3-triazole product, which is consistent with the experiment reported by Greaney’s group. The coordination of imidazole ligand with zinc is reversible, and the regioselectivity is irrelevant to the coordination of imidazole ligand. Moreover, substituent effect of alkynes has also been studied. Finally, distortion-interaction analysis along the reaction pathways and frontier molecular orbital theory are used to explain the reactivity and 1,5-regioselectivity.Key words：Distortion-Interaction, Cycloa