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    STUDIA CHEMIA - Issue no. 2 / 2007  
         
  Article:   DIOXYGEN ACTIVATION BY RIESKE DIOXYGENASES – COMPUTATIONAL STUDIES. 1. POSSIBLE CATALYTIC INTERMEDIATES.

Authors:  RADU SILAGHI-DUMITRESCU. 		 
       
         
  Abstract:  Density functional and semiempirical calculations were performed on the non-heme mononuclear iron active site of Rieske dioxygenases (RDO), and on complexes of this site with oxygen and activated oxygen species that have been implicated in the RDO catalytic cycle. Dioxygen binding to the high-spin ferrous center in RDOs is predicted to result in an S=2 side-on ferric-superoxo moiety, with a long O-O bond (1.36 Å). One-electron reduction of this species is predicted to result in an S=5/2 or S=3/2 side-on ferric-peroxo species. Protonation of this peroxo intermediate is predicted to result in an S=5/2 ferric-hydroperoxo species, which is predicted to readily isomerize to a perferryl-oxo-hydroxo. These results are consistent with model compound studies as well as with the recent crystal structures of dioxygen- and substrate-bound naphthalene dioxygenase.  
         
     
         
         
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