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. Author manuscript; available in PMC: 2011 Sep 10.
Published in final edited form as: Chemistry. 2010 Sep 10;16(34):10397–10408. doi: 10.1002/chem.200903344

Figure 6.

Figure 6

UCO analysis of 2 (OLYP/TZVP, ORCA, three of seven magnetic orbital pairs are shown, contour value 0.035). A, B) SOMOs (orbital no. 99,100); C) magnetic orbital pair for antiferromagnetic coupling between iron centers (no. 98, overlap 0.748); D) orbital pair on {FeNO}7 unit (no. 97, overlap 0.947); E) orbital pair on {Fe(NO)2}9 unit (no. 92, overlap 0.988).