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    STUDIA CHEMIA - Issue no. 1 / 2005  
         
  Article:   “HIGH-VALENT” FERRYL-OXO COMPLEXES: “HIGH-VALENT” FERRYL-OXO COMPLEXES:.

Authors:  RADU SILAGHI-DUMITRESCU.
 
       
         
  Abstract:  S=1 [FeO]2+ complexes are implicated in key biological oxidations with heme and non-heme enzymatic systems. These complexes are unanimously described as S=1 Fe(IV) covalently bound to O2-. Reported here are UMP2/6-311+G** results for S=1 [FeO]2+ in an octahedral ligand field, intriguingly suggesting that (1) the degree of iron-oxygen covalence may have previously been overestimated, and (2) the limiting description as {S=1/2 Fe(III) + S=1/2 O-} is more suitable than {Fe(IV) + O2-}.  
         
     
         
         
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