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. Author manuscript; available in PMC: 2008 Sep 15.
Published in final edited form as: J Am Chem Soc. 2007 May 17;129(23):7427–7438. doi: 10.1021/ja071364v

Figure 9.

Figure 9

Molecular orbital diagram of Fe-IPNS-ACV-O2. The 5 lowest unoccupied β orbitals are comprised of mostly Fe d character, while the lowest unoccupied α orbital is comprised of mostly O2 π* character, consistent with an electronic structure description of a high-spin FeIII antiferromagnetically coupled to O2.−.