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Keywords:

  • density functional calculations;
  • enzyme models;
  • iron;
  • oxo ligands;
  • oxygenation
Thumbnail image of graphical abstract

The active oxidant that oxygenates organic substrates is an iron(IV) oxo intermediate, namely, [(tpa)FeIV(O)(CH3CN)]2+ (2), which is formed through O[BOND]O bond homolysis, according to experimental and computational studies on the reactivity of nonheme iron(III) alkylperoxo complex [(tpa)FeIII(OOtBu)(CH3CN)]2+ (1), which was shown to be a sluggish electrophilic oxidant that is incapable of oxygenating organic substrates. tpa=tris(2-pyridylmethyl)amine.