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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

Figure 7.

Figure 7

2D potential energy surfaces of S = 5/2 (red, transparent), 3/2 (green, transparent), and 1/2 (blue, opaque) spin states of O–O bond homolysis of the HS [(TMC)FeIII–OOH]2+ complex with acetonitrile (ACN) as a trans axial ligand to the hydroperoxo group. The two coordinates scanned are O–O and Fe–ACN in Å. Energies are related to the freely optimized HS [(TMC)FeIII–OOH]2+ complex with O–O bond length of 1.48 Å and an Fe–ACN distance of 4.37 Å. Its approximate position on the S = 5/2 PES is indicated as a red solid dot. (A) Overlay of S = 5/2, 3/2, and 1/2 PESs. (B) Overlay of S = 5/2 and 1/2 PESs. (C) 90° rotation of B.