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. Author manuscript; available in PMC: 2014 Mar 25.
Published in final edited form as: Inorg Chem. 2012 Sep 13;51(19):10279–10289. doi: 10.1021/ic3012712

Figure 4.

Figure 4

Model of 4-acac derived from DFT geometry optimizations. The computed structure exhibits almost perfect C2h symmetry. Computed bond distances (Å) and angles (deg): Fe–O1(2) 1.994, Fe–Neq (ave) 2.173, Fe–Nax 2.364, Fe–Oac (ave) 2.037, O1–O2 1.389, Fe…Fe 4.882, Fe–O1–O1 122.8.