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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

Figure 4.

Figure 4

The MO diagrams of the resting six-coordinate high-spin FeIII active site without, (left) and with (right) H-bonding interactions. The S3p co-efficients are indicated in text. Only the β contours are shown. The dyz and dxy contours of the model without H-bonding are not shown to avoid crowding.