The mechanism of copper-catalyzed Cope-type hydroamination of cyclopropene and oxime using density functional theory (DFT) are carefully calculated. An energetically feasible metalla-retro-Cope transition state is proposed for the enantioselectivity of the final product and discussed through the non-covalent interaction (NCI) analysis. Also, the turnover frequency TOF-determining transition state (TDTS) is considered, which covers an energetic span (δE) with 16.5 kcal/mol. In the overall catalytic cycle, the dominant weak interactions play essential roles in stabilizing both the enantioselectivity-determining transition state and the TDTS structure.

使用密度泛函理论 (DFT) 仔细计算了铜催化的环丙烯和肟的 Cope 型加氢胺化的机理。能量上可行metalla -retro-应对过渡状态，提出了最终产物的对映选择性和通过非共价相互作用（NCI）分析讨论。此外，还考虑了转换频率 TOF 决定过渡态 (TDTS)，其涵盖了 16.5 kcal/mol 的能量跨度 (δE)。在整个催化循环中，占主导地位的弱相互作用在稳定对映选择性决定过渡态和 TDTS 结构方面起着至关重要的作用。