Origin of diastereoselectivity and catalytic efficiency on Isothiourea-mediated cyclization of carboxylic acid with alkenyl ketone

Min Zhang,Tingting Yang,Qiuli Liu,Yang Wang,Shi-Jun Li,Xiaojuan Gao,Donghui Wei

Computational and Theoretical Chemistry（2020）

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摘要

•Origin of diastereoselectivity on the isothiourea-catalyzed reaction was explored.•AIM analysis indicates that hydrogen bonds are responsible for the stereoselectivity.•Efficiency of isothioureas was predicted by computing nucleophilic atom energy Ea-.

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关键词

Diastereoselectivity,Cyclization,Density functional theory (DFT),Reaction mechanism

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