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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 7.

Figure 7

α LUMO FMO of species along the S = 2 superoxo attack on benzoate coordinate, with labels corresponding to Figure 6 at the top and Mulliken populations given at the bottom. The initial attacking superoxo species 1b primarily has a hole in the O2 •− π*v FMO (perpendicular to the O–O plane), and at TS1b this hole character is predominantly shifted to the substrate, generating the FeIII–O2-(benzoate) intermediate I1b. (Note that these FMOs are taken from calculations where Asn203 has been added to the model, vide infra; this has no significant effect on energetics or orbital populations.).