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. Author manuscript; available in PMC: 2014 Mar 17.
Published in final edited form as: Chemistry. 2012 Apr 18;18(21):6555–6567. doi: 10.1002/chem.201102829

Table 4.

The key geometric parameters for the optimized geometries of the O2 adducts on the septet, quintet, and triplet surfaces.

TauD-{FeO2}8 Septet Quintet Triplet
ΔE [kcalmol−1] 0.4 1.1 0
Fe-O [Å] 2.317 2.110 2.298
O-O [Å] 1.247 1.289 1.260
Fe-O-O [°] 124.6 117.6 120.6
O(O2)-C2 (αKG) [Å] 2.842 2.205 4.438
C1-C2 (αKG) [Å] 1.557 1.544 1.561
C2=O (carbonyl in αKG) [Å] 1.231 1.256 1.224
δ [mms−1] 0.83 0.56 1.02
ΔEQ [mms−1] 0.91 –0.96 2.85