DFT 研究：Zr 催化的烯烃氢氨烷基化反应：区域选择性、非对映选择性的起源以及底物的影响。
DFT Study on Zr-Catalyzed Alkene Hydroaminoalkylation: Origin of Regioselectivity, Diastereoselectivity, and Influence of Substrate.
机构信息
Key Laboratory of Chemical Additives for China National Light Industry, College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, P. R. China.
College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, P. R. China.
出版信息
Org Lett. 2021 Jan 15;23(2):583-587. doi: 10.1021/acs.orglett.0c04119. Epub 2021 Jan 6.
A DFT study was carried out to investigate a zirconium-catalyzed hydroaminoalkylation of alkenes with N-silylated benzylamine. A global reactivity index (GRI) analysis showed that that substrates act as electrophiles while the active zirconaaziridine behaves as a nucleophile. Furthermore, the distortion/interaction analysis unveiled the role of the distortion and interaction energies in controlling the regioselectivity and diastereoselectivity when different alkene substrates are used. These results provide an in-depth analysis on how the substrate type influences the product selectivity.
采用密度泛函理论（DFT）研究了硅烷化苄胺与烯烃的锆催化氢氨基烷基化反应。全局反应性指数（GRI）分析表明，底物为亲电试剂，而活性的锆氮杂环丙烷为亲核试剂。此外，扭曲/相互作用分析揭示了在使用不同烯烃底物时，扭曲能和相互作用能在控制区域选择性和非对映选择性方面的作用。这些结果深入分析了底物类型如何影响产物选择性。
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