title: Structural modeling of iron halogenases: synthesis and reactivity of halide-iron(IV)-oxo compounds.
abstract: A structural synthetic model of the iron(IV)-oxo-halide active species of non-heme iron dependent halogenases is reported. Compounds with general formula [Fe(IV)(O)(X)(Pytacn)](+) (1-X, X = Cl, Br) have been prepared and characterized spectroscopically and chemically with regard to their oxidizing ability. 1-X performs hydrogen-atom abstraction of C-H bonds at reaction rates 2-3 times faster than the corresponding solvato dicationic species, thus modelling the first step in C-H functionalization taking place in natural halogenation.
authors.affiliation: Grup de Química Bioinorgànica i Supramolecular (QBIS), Institut de Química Computacional i Catàlisi (IQCC), Departament de Química, Universitat de Girona, Campus Montilivi, E17071 Girona, Catalonia, Spain. anna.company@udg.edu miquel.costas@udg.edu.
authors.forename: Oriol
authors.initials: O
authors.lastname: Planas
authors.forename: Martin
authors.initials: M
authors.lastname: Clémancey
authors.forename: Jean-Marc
authors.initials: JM
authors.lastname: Latour
authors.forename: Anna
authors.initials: A
authors.lastname: Company
authors.forename: Miquel
authors.initials: M
authors.lastname: Costas
mesh_terms: D002244:Carbon / Q000737:chemistry; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D007501:Iron / Q000737:chemistry*; D058085:Iron Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical
chemical_list: D056831:Coordination Complexes; D006219:Halogens; D058085:Iron Compounds; C066317:ferryl iron; D002244:Carbon; D006859:Hydrogen; D007501:Iron