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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 3.

Results of DFT calculations on H-bonded models relevant to the mechanism

Spin Fe-S (Å) Fe- O (Å) O-O (Å) Fe-N (Å) Fe-O-O (0) SS1 S Fe1 SO1 qS1 qFe1
Resting FeII S=2 2.35 2.21 2.21 0.14 3.71 −0.66 1.36
FeIII 5C S=5/2 2.26 2.14 2.13 0.53 4.08 −0.37 1.61
FeII-O2− S=5/2 2.63 2.16 1.33 2.24 2.18 123 0.03 3.78 0.5,0.5 −0.79 1.54
FeIII-OOH S=5/2 2.45 1.95 1.44 2.19 2.17 123 0.24 4.15 0.27 −0.59 1.73
FeIII-OOH S=1/2 2.41 1.81 1.45 2.07 2.00 118 −0.05 0.99 0.11 −0.50 1.47
FeIII-H2O2 S=5/2 2.29 2.75 1.45 2.15 2.15 125 0.53 4.10 −0.38 1.71
Resting FeIII S=5/2 2.43 1.95 2.2 2.16 0.31 4.19 −0.53 1.76
1

Mulliken spin densities and charges.