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. Author manuscript; available in PMC: 2008 Oct 17.
Published in final edited form as: J Am Chem Soc. 2007 Sep 22;129(41):12418–12431. doi: 10.1021/ja064167p

Table 5.

Calculated shift of reduction potential upon axial ligand perturbation.

Model ΔIEo (mV)
(MeS)FeIII(His)4Glu +137
(MeS)FeIII(His)4Glu H-bonded 0
(F)FeIII(His)4Glu −516
(H2O)FeIII(His)4Glu +3000