title: DFT Study of Pd(0)-Promoted Intermolecular C-H Amination with O-Benzoyl Hydroxylamines.
abstract: Computational studies were carried out to explore the mechanism of Pd-catalyzed intermolecular C-H amination with O-benzoyl hydroxylamines in which both Pd(0) and Pd(II) catalysts are effective. For the Pd(0)-catalyzed reaction, the generally assumed Pd(0)/Pd(II) catalytic cycle might not be feasible. Instead, Pd(0), being essentially a catalyst precursor, could be oxidized to Pd(II), and the C-H amination proceeds through the Pd(II)/Pd(IV) catalytic cycle.
authors: College of Chemistry, Chemical Engineering and Materials Science, Soochow University , 199 Ren-Ai Road, Suzhou Industrial Park, Suzhou, Jiangsu 215123, China.
authors: Yunfei
authors: Y
authors: Zhou
authors: College of Chemistry, Chemical Engineering and Materials Science, Soochow University , 199 Ren-Ai Road, Suzhou Industrial Park, Suzhou, Jiangsu 215123, China.
authors: Xiaoguang
authors: X
authors: Bao