Mechanism of Pd(OAc)2/Pyridine Catalyst Reoxidation by O2: Influence of Labile Monodentate Ligands and Identification of a Biomimetic Mechanism for O2 Activation
Department of Chemistry, University of Wisconsin‐Madison, 1101 University Avenue, Madison, WI 53706 (USA), Fax: (+1)?608‐262‐6143, Homepage: www.chem.wisc.edu/～stahl
Abstract:
Aerobic oxidation : Mechanisms of aerobic oxidation of the PdII(OAc)2/pyridine catalyst system were evaluated by using density functional theory methods. The results reveal that labile monodentate ligands, such as pyridine, favor a catalyst reoxidation pathway that proceeds via Pd0, rather than direct reaction of O2 with a PdII–hydride intermediate (see scheme).
