title: DFT studies on the mechanism of alcohol oxidation by the (bpy)Cu(I)-TEMPO/NMI catalytic system.
abstract: Density functional theory (DFT) calculations have been performed to investigate the oxidation of alcohol to acetaldehyde, catalyzed by the (bpy)Cu(I)-TEMPO/NMI catalytic system. Three pathways (path A, path B and path C) are presented. Our calculations indicate that path B is the favourable pathway. In path B, the alcohol coordinating to the Cu(I) center provides a H atom to TEMPO to form TEMPOH. Another TEMPO then replaces TEMPOH to abstract the H atom from the Cα-H of the alcoholate (RCH2O(-)) to generate the aldehyde product. On the basis of the studied pathway, a possible mechanism is presented to explain the experimental observations.
authors: Key Laboratory of Industrial Catalysis of the Inner Mongolia Autonomous Region, Inner Mongolia University of Technology, Huhhot 010051, China. lcheng1983@aliyun.com.
authors: Lin
authors: L
authors: Cheng
authors: Jie
authors: J
authors: Li
authors: Qiancheng
authors: Q
authors: Zhang
authors: Lisha
authors: L
authors: Ma
authors: Jucai
authors: J
authors: Yang