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- W2891629058 abstract "A mechanistic analysis for the reactions of RhIII-catalyzed intermolecular cascade annulation of o-ethynylanilines with diazo compounds has been performed in details using density functional theory (DFT) calculations. It is revealed theoretically that the reaction mechanisms starting from intermediate 6 disagree with those proposed by the experimenters. The rate-determining step of the catalytic cycle is the dinitrogen elimination process with an overall barrier of 31.1 kcal mol−1 (2→TS4′-5″), in which the difficulty of the dissociation of N2 molecule is connected with the yields of product P. The presence of HOAc molecule is essential for cyclization process through the C-C linkage. The current calculation results expound the experimental observation at the molecular level." @default.
- W2891629058 created "2018-09-27" @default.
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- W2891629058 date "2018-12-01" @default.
- W2891629058 modified "2023-09-25" @default.
- W2891629058 title "Mechanistic insight into the Rh(III)-catalyzed cascade annulation of ο-ethynylanilines with diazo compounds towards Benzo[a]carbazoles" @default.
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- W2891629058 doi "https://doi.org/10.1016/j.jorganchem.2018.09.013" @default.
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