title: Toward a Unified Mechanism for Oxoammonium Salt-Mediated Oxidation Reactions: A Theoretical and Experimental Study Using a Hydride Transfer Model.
abstract: A range of oxoammonium salt-based oxidation reactions have been explored computationally using density functional theory (DFT), and the results have been correlated with experimentally derived trends in reactivity. Mechanistically, most reactions involve a formal hydride transfer from an activated C-H bond to the oxygen atom of the oxoammonium cation. Several new potential modes of reactivity have been uncovered and validated experimentally.
authors.affiliation: †Department of Chemistry, University of Connecticut, 55 North Eagleville Road, Storrs, Connecticut 06269, United States.
authors.forename: Trevor A
authors.initials: TA
authors.lastname: Hamlin
authors.affiliation: †Department of Chemistry, University of Connecticut, 55 North Eagleville Road, Storrs, Connecticut 06269, United States.
authors.forename: Christopher B
authors.initials: CB
authors.lastname: Kelly
authors.affiliation: †Department of Chemistry, University of Connecticut, 55 North Eagleville Road, Storrs, Connecticut 06269, United States.
authors.forename: John M
authors.initials: JM
authors.lastname: Ovian
authors.affiliation: †Department of Chemistry, University of Connecticut, 55 North Eagleville Road, Storrs, Connecticut 06269, United States.
authors.forename: Rebecca J
authors.initials: RJ
authors.lastname: Wiles
authors.affiliation: ‡Department of Chemistry, Stonehill College, 320 Washington Street, Easton, Massachusetts 02357, United States.
authors.forename: Leon J
authors.initials: LJ
authors.lastname: Tilley
authors.affiliation: †Department of Chemistry, University of Connecticut, 55 North Eagleville Road, Storrs, Connecticut 06269, United States.
authors.forename: Nicholas E
authors.initials: NE
authors.lastname: Leadbeater
mesh_terms: D008956:Models, Chemical; D015394:Molecular Structure; D010084:Oxidation-Reduction; D011789:Quantum Theory; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D012492:Salts / Q000737:chemistry
chemical_list: D000644:Quaternary Ammonium Compounds; D012492:Salts