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- W3101880252 endingPage "15153" @default.
- W3101880252 startingPage "15139" @default.
- W3101880252 abstract "We report a computational analysis of the [5,5] bicyclic guanidine-catalyzed asymmetric cycloaddition reaction of anthrones. Based on extensive conformational search of key intermediates and transition states on the potential energy surface and density functional theory calculations, we studied five plausible binding modes between the guanidine catalyst and substrates for this reaction. Our results indicate that the most favorable pathway is a stepwise conjugate addition-Aldol sequence via the dual hydrogen-bond binding mode. The predicted level of enantioselectivity is in good agreement with experimental values. Trends in variation of substrates and catalysts have also been reproduced by our calculations. Decomposition analysis revealed the significance of aromatic interactions in stabilizing the key enantioselectivity-determining transition state structures." @default.
- W3101880252 created "2020-11-23" @default.
- W3101880252 creator A5000672544 @default.
- W3101880252 creator A5057550875 @default.
- W3101880252 date "2020-11-11" @default.
- W3101880252 modified "2023-09-25" @default.
- W3101880252 title "Bicyclic Guanidine-Catalyzed Asymmetric Cycloaddition Reaction of Anthrones—Bifunctional Binding Modes and Origin of Stereoselectivity" @default.
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