Elucidating the mechanism and origin of stereoselectivity in the activation/transformation of an acetic ester catalyzed by an N-heterocyclic carbene

作者：Pingxin Liang, Haoran Yang, Yang Wang · 发表于：Physical Chemistry Chemical Physics · 年份：2024 · DOI：10.1039/d3cp05581g · 被引用次数：30 · 研究领域：N-Heterocyclic Carbenes in Organic and Inorganic Chemistry、Asymmetric Hydrogenation and Catalysis、Cyclopropane Reaction Mechanisms

-configured product being generated as the major isomer. Noncovalent interaction (NCI) and atoms-in-molecules (AIM) analyses are performed to identify the origin of the stereoselectivity of the reaction, and a local reactivity analysis is conducted to explore substrate and catalyst effects on the reaction.