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- W4284680212 abstract "The poorly understood factors controlling the catalysis and selectivity in Lewis acid-promoted Diels-Alder cycloaddition reactions involving vinylazaarenes as dienophiles have been quantitatively explored in detail by means of computational methods. With the help of the activation strain model and the energy decomposition analysis methods, it is found that the remarkable acceleration induced by the catalysis is mainly due to a significant reduction of the Pauli repulsion between the key occupied π-molecular orbitals of the reactants and not due to the proposed stabilization of the lowest unoccupied molecular orbital (LUMO) of the dienophile. This computational approach has also been helpful to understand the reasons behind the extraordinary regio- and diastereoselectivity observed experimentally. The insight gained in this work allows us to predict even more reactive vinylazaarene dienophiles, which may be useful in organic synthesis." @default.
- W4284680212 created "2022-07-08" @default.
- W4284680212 creator A5009883474 @default.
- W4284680212 creator A5030759292 @default.
- W4284680212 date "2022-07-07" @default.
- W4284680212 modified "2023-10-01" @default.
- W4284680212 title "Origin of Catalysis and Selectivity in Lewis Acid-Promoted Diels–Alder Reactions Involving Vinylazaarenes as Dienophiles" @default.
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- W4284680212 doi "https://doi.org/10.1021/acs.joc.2c01035" @default.
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