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. Author manuscript; available in PMC: 2008 Aug 17.
Published in final edited form as: J Am Chem Soc. 2007 Feb 28;129(11):3135–3147. doi: 10.1021/ja0654074

Figure 7.

Figure 7

Four tested geometries for Hperoxo. In the upper left, the structure is similar to Hsuperoxo with a shifted Glu 243 and the peroxide coordinated to iron in a μ-η2, η1 fashion. In the upper right, the peroxide adopts a μ-η2,η2 butterfly arrangement. Both structures have been previously studied at the QM level. In the lower part, structures with peroxide coordinated to iron in a cis-μ-1,2 fashion are presented. On the left, the structure is similar to Hsuperoxo with a shifted Glu 243 (Aμ12Hperoxo), while on the right (Sμ12Hperoxo) it is similar to the μ-η2,η2 butterfly peroxo arrangement with Glu 243 having the same conformation as in the crystal structure of the oxidized form.