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    STUDIA CHEMIA - Issue no. 2 / 2004  

  Abstract:  . Iron (IV) oxo complexes have been implicated in key biological oxidations with heme and non-heme enzymatic systems. Related to these, a non-heme iron (III) oxo complex has recently been described. Intriguingly, the Fe(III)-oxo interaction was proposed to consist of one  bond, while the absence of  bonding would be compensated by three hydrogen bonds between the oxo atom and the ligand scaffold surrounding the iron. Here, we report density functional calculations unambiguously indicating that hydrogen bonding weakens the Fe-O bond, and Fe-O  bonding does in fact exist in the above-mentioned Fe(III)-oxo adduct.  
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