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- W2319116898 endingPage "936" @default.
- W2319116898 startingPage "926" @default.
- W2319116898 abstract "Recently the Chatani group reported the Rh(I)-catalyzed borylation of nitriles, which provided an efficient protocol for transformation of the C–CN bond to the C–B bond (J. Am. Chem. Soc.2012, 134, 115). Although an unconventional β-carbon elimination mechanism was proposed in their study, the other previously proposed mechanisms, i.e., oxidative addition, deinsertion, and initial C–H bond activation, cannot be excluded. To clarify the dominant mechanism of this reaction, a density functional theory study on borylation of PhCN and BnCN catalyzed by [Rh(XantPhos)(B(nep))] (nep = neopentylglycolate, XantPhos = 4,5-Bis(diphenylphosphino)-9,9-dimethylxanthene) was conducted. The computational results indicated that the deinsertion mechanism (2,1-insertion of the Rh–B bond into the C≡N bond occurs first, followed by the insertion of the metal center into C–CN bond) is favored over oxidative addition, β-carbon elimination, and the initial C–H bond activation mechanism within all the investigated reactions. The ..." @default.
- W2319116898 created "2016-06-24" @default.
- W2319116898 creator A5027854991 @default.
- W2319116898 creator A5032533664 @default.
- W2319116898 creator A5058599098 @default.
- W2319116898 date "2013-01-29" @default.
- W2319116898 modified "2023-10-16" @default.
- W2319116898 title "Mechanistic Study of Borylation of Nitriles Catalyzed by Rh–B and Ir–B Complexes via C–CN Bond Activation" @default.
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