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• W2593001450 abstract "Transition metal-catalyzed radical-radical cross-coupling reactions provide innovative methods for C-C and C-heteroatom bond construction. A theoretical study was performed to reveal the mechanism and selectivity of the copper-catalyzed C-N radical-radical cross-coupling reaction. The concerted coupling pathway, in which a C-N bond is formed through the direct nucleophilic addition of a carbon radical to the nitrogen atom of the Cu(II)-N species, is demonstrated to be kinetically unfavorable. The stepwise coupling pathway, which involves the combination of a carbon radical with a Cu(II)-N species before C-N bond formation, is shown to be probable. Both the Mulliken atomic spin density distribution and frontier molecular orbital analysis on the Cu(II)-N intermediate show that the Cu site is more reactive than that of N; thus, the carbon radical preferentially react with the metal center. The chemoselectivity of the cross-coupling is also explained by the differences in electron compatibility of the carbon radical, the nitrogen radical and the Cu(II)-N intermediate. The higher activation free energy for N-N radical-radical homo-coupling is attributed to the mismatch of Cu(II)-N species with the nitrogen radical because the electrophilicity for both is strong." @default.
• W2593001450 created "2017-03-16" @default.
• W2593001450 creator A5005068784 @default.
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• W2593001450 date "2017-03-08" @default.
• W2593001450 modified "2023-10-14" @default.
• W2593001450 title "Stabilization of Two Radicals with One Metal: A Stepwise Coupling Model for Copper-Catalyzed Radical–Radical Cross-Coupling" @default.
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• W2593001450 doi "https://doi.org/10.1038/srep43579" @default.
• W2593001450 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5341085" @default.
• W2593001450 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28272407" @default.
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