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- W2916454779 abstract "A computational study was carried out to investigate the mechanism and the origin of chemoselectivity in nickel-catalyzed C–N radical–radical cross-coupling reaction. The global electrophilicity index ω° and global nucleophilicity index N° were used to quantitatively describe the electrophilic or nucleophilic character of the carbon radical, nitrogen radical, and Ni(II) complex. The calculated ω° and N° values indicate that introduction of nickel makes C–N cross-coupling to be a facile process. Detailed theoretical results show that the cross-coupling occurs through the combination of Ni(I) complex with a nitrogen-centered radical, a minimum energy crossing point to form the singlet Ni(II) complex, and radical addition of the nucleophilic carbon-centered radical lead to C–N bond formation. On the basis of the theoretical results, a generalized scheme is provided to clarify the origin of the chemoselectivity in nickel-catalyzed C–N radical–radical cross-coupling." @default.
- W2916454779 created "2019-03-02" @default.
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- W2916454779 date "2019-02-19" @default.
- W2916454779 modified "2023-10-09" @default.
- W2916454779 title "Theoretical Study of Ni-Catalyzed C–N Radical–Radical Cross-Coupling" @default.
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- W2916454779 doi "https://doi.org/10.1021/acs.joc.8b03245" @default.
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