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    STUDIA PHYSICA - Issue no. 2 / 2014  
         
  Article:   PEROXIDE BINDING TO Fe(IV) CENTERS: INVOLVEMENT OF Fe(III)-SUPEROXIDE REDOX ISOMERS.

Authors:  RADU SILAGHI-DUMITRESCU, DANIELA CIOLOBOC. 		 
       
         
  Abstract:  Hydroperoxide binding to Fe(IV)-oxo centers is known experimentally. In related Fe(III) centers, peroxide binding to iron is often accompanied by redox isomerism phenomena, where the metal and the peroxo ligand exchange one electron. Here, the electronic structure of Fe(IV)-hydroperoxo adducts is investigated with density functional calculations (DFT), showing that a Fe(III)-superoxide redox isomer is accessible, and that the equilibrium between this redox isomer and the Fe(IV)-hydroperoxo is shifted by the nature of the remaining ligands, with nitrogen ligands and especially an oxo ligand favoring the Fe(IV) redox isomer.

Keywords: ferryl, redox isomerism, DFT, peroxide, iron enzymes 		 
         
     
         
         
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