Dft Study on the Mechanism of Selectively Oxidative C(Sp2)−H/C(Sp3)−H Cross-Coupling of Benzamides with Amides by Nickel Catalyst: Oxidant-Controlled Regioselectivity

Abstract

The mechanisms of Ni-catalyzed selective oxidation of C(sp 2 )-H/C(sp 3 )-H cross-coupling of benzamide with amide are investigated using density functional theory (DFT) calculations. we have also conducted a detailed study on the mechanisms of the formation of two different free radicals, α-C(sp 3 ) carbon radical RA and free radical RB that is adjacent to nitrogen atom. These theoretical insights into the oxidant-controlled mechanisms may inspire future discovery of oxidants for coupling reactions.

Keywords: Nickel catalystDFT calculationsCross couplingMechanism