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    STUDIA CHEMIA - Ediţia nr.2 din 2007  
         
  Articol:   A DENSITY FUNCTIONAL STUDY OF AROMATIC RING OXYGENATION BY RIESKE DIOXYGENASE ACTIVE SITES. 2. ENERGETICS OF THE PROPOSED REACTION MECHANISMS.

Autori:  RADU SILAGHI-DUMITRESCU. 		 
       
         
  Rezumat:  Density functional (DFT) calculations were performed on the non-heme mononuclear iron active site of Rieske dioxygenases (RDOs), on complexes of this site with dioxygen and activated oxygen species that have been implicated in the RDO catalytic cycle, and with the model substrate, benzene. The results were generally consistent with previous DFT studies on model compound and RDOs and recent crystal structures of dioxygen- and substrate-bound naphthalene dioxygenase., However, we identify alternative preferred pathways for substrate di-hydroxylation at the RDO active site and show, in contrast to a previous DFT study, that a formally perferryl ([Fe(V)(O)(OH)]2+) species is a plausible intermediate in aromatic substrate di-hydroxylation. The intriguing possibility that RDOs use “controlled Fenton chemistry” to di-hydroxylate aromatic substrates is also addressed.  
         
     
         
         
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