title: The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species.
abstract: DFT studies show that the rebound mechanism for MnO(tpp)(Cl)-catalyzed C-H hydroxylation is favored for spin states with oxyl character.
authors.affiliation: Institut Charles Gerhardt, CNRS, Université Montpellier 2, cc-1501 Place Eugène Bataillon, 34095, Montpellier, France.
authors.forename: David
authors.initials: D
authors.lastname: Balcells
authors.forename: Christophe
authors.initials: C
authors.lastname: Raynaud
authors.forename: Robert H
authors.initials: RH
authors.lastname: Crabtree
authors.forename: Odile
authors.initials: O
authors.lastname: Eisenstein
mesh_terms: D002244:Carbon / Q000737:chemistry*; D002384:Catalysis; D003198:Computer Simulation; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry*; D017895:Manganese Compounds / Q000737:chemistry*; D008665:Metalloporphyrins / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D010084:Oxidation-Reduction; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D017895:Manganese Compounds; D008665:Metalloporphyrins; D010087:Oxides; C529962:chlorooxo(porphyrin)manganese(III); C027424:manganese oxide; D002244:Carbon; D006859:Hydrogen