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

Computational and Theoretical Chemistry(2020)

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Abstract
•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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Key words
Diastereoselectivity,Cyclization,Density functional theory (DFT),Reaction mechanism
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