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- W2024483363 abstract "Possible mechanisms of copper-catalyzed N–H/C–H activation from N-phenylbenzamidine to 2-phenylbenzimidazole have been investigated using density functional theory (DFT) calculations. In comparison with the C–H activation mechanism, the N–H/C–H activation with a Cu-assisted concerted metalation–deprotonation (CMD) mechanism is found to be more kinetically favorable. Facile occurrence of the studied reactions is supported by the low activation energies of their respective rate-determining steps. A possible alternative mechanism involving a Cu–H agostic transition state is presented, but it is unfavored by the relatively higher activation barriers." @default.
- W2024483363 created "2016-06-24" @default.
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- W2024483363 date "2015-02-01" @default.
- W2024483363 modified "2023-10-18" @default.
- W2024483363 title "The mechanism of Cu-catalyzed C–N cyclization from N-phenylbenzamidine to 2-phenylbenzimidazole: A DFT study" @default.
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- W2024483363 doi "https://doi.org/10.1016/j.comptc.2014.12.008" @default.
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