Our calculations find that the base strength is the primary factor that controls the catalytic capability of cocatalysts CH₃CN, Propargylic acetates (1a) and Et₃N. In the proton-transfer process, the trend of catalytic activity increases in the order: Et₃N > 1a > CH₃CN, which matches well with the enhanced trend of base strength (Et₃N > 1a > CH₃CN). Et₃N is the most appropriate for the present Cu-catalyzed cycloisomerization of propargylic acetates, which is in agreement with the experimental phenomena. Besides, our calculations give a reasonable explanation for the effects of terminal substituents (H- vs. Ph-) of alkyne on the catalytic reaction.

我们的计算发现，基本强度是控制助催化剂CH ₃ CN，乙酸丙二醇酯（1a）和Et ₃ N催化能力的主要因素。在质子转移过程中，催化活性的趋势按以下顺序增加：Et ₃ N>  1a  > CH ₃ CN，这与碱强度的增强趋势非常吻合（Et ₃ N>  1a  > CH ₃ CN）。等₃对于当前的炔丙基乙酸酯的Cu催化的环异构化，N是最合适的，这与实验现象一致。此外，我们的计算为炔烃的末端取代基（H-与Ph-）对催化反应的影响提供了合理的解释。