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. Author manuscript; available in PMC: 2014 Feb 27.
Published in final edited form as: J Am Chem Soc. 2013 Feb 14;135(8):3286–3299. doi: 10.1021/ja400183g

Scheme 1.

Scheme 1

DFT calculated ΔH‡ (298 K, in kcal/mol) of the O–O bond homolysis saddle point on the LS PES (right) compared with freely optimized HS and LS [(TMC)FeIII–OOH]2+ without and with acetonitrile bound as an axial ligand, respectively (left).