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. Author manuscript; available in PMC: 2018 May 29.
Published in final edited form as: J Am Chem Soc. 2018 Apr 11;140(16):5544–5559. doi: 10.1021/jacs.8b01822

Figure 6.

Figure 6

Reaction coordinate for BZDO with O2 without transferring an electron from the Rieske center. The displayed energies are Gibbs free energies. Red lines are the S = 2 surface, green are S = 3, and purple are S = 1. Schematics of the structures are shown at the bottom, with the lowest energy DFT structures shown in Figure S7. The rate-limiting step for this reaction, TS2b, corresponds to cleavage of the peroxo O–O bond and has a barrier of 29.1 kcal/mol, too high to be involved in catalysis; therefore, ET must occur prior to this step.