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- W3081274346 abstract "Abstract Asymmetric synthesis plays an important role in organic chemistry. To this end, a theoretical study of the possible mechanisms, origin of diastereoselectivity, and efficiency of catalysts on isothiourea-catalyzed asymmetric cyclization of carboxylic acids and alkenyl ketones was performed by using density functional theory (DFT). The calculated results show that the diastereoselectivity can be induced in the C C bond formation step involved in the [4 + 2] cycloaddition. The atoms-in-molecules (AIM) analysis shows that bonding interaction and hydrogen bonds contribute significantly for the favorability of SS-configured product. The catalytic efficiency of isothioureas was explored and predicted by nucleophilic atom energy Ea-." @default.
- W3081274346 created "2020-09-01" @default.
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- W3081274346 date "2020-11-01" @default.
- W3081274346 modified "2023-10-17" @default.
- W3081274346 title "Origin of diastereoselectivity and catalytic efficiency on Isothiourea-mediated cyclization of carboxylic acid with alkenyl ketone" @default.
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- W3081274346 doi "https://doi.org/10.1016/j.comptc.2020.113004" @default.
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