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(A) TSs of HS (TMC)FeIII–OOH and LS (N4Py)FeIII–OOH in H-atom abstraction. (B) PESs of HS (TMC)FeIII–OOH and LS (N4Py)FeIII–OOH O–O homolysis. Calculations were performed using the Polarizable Continuum Model (PCM) with a dielectric constant of acetone. (C) and (D) Forbidden and allowed orbital crossings for O–O bond homolysis of LS and HS FeIII–alkylperoxo complexes. (See Ref 17 for details)
