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. Author manuscript; available in PMC: 2016 Nov 2.
Published in final edited form as: Inorg Chem. 2015 Oct 20;54(21):10269–10280. doi: 10.1021/acs.inorgchem.5b01576

Table 2.

Spin Population Analysis, Isomer Shift, and Distances for PCET between Substrate and Superoxo Ligands.

State Configuration Substrate Fe O2 Rest Sum δ (mm/s) OD-Ha H-OAa
Initial H-Substrate FeIII O2• 0.38 4.22 1.15 0.29 6 0.56 1.037 1.507
TS 0.61 4.18 0.96 0.26 6 0.58b 1.273 1.163
Final Substrate• FeIII OOH 1.17 4.22 0.35 0.25 6 0.53 1.930 0.989
β HOMO – 1 at TS –0.59 –0.22 –0.12 –0.07 –1 –
a

In Å.

b

δ = 0.59 mm/s at cross 2 in Figure S9C.