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. Author manuscript; available in PMC: 2006 Jul 24.
Published in final edited form as: J Phys Chem Solids. 2005 Dec;66(12):2250–2256. doi: 10.1016/j.jpcs.2005.09.075

Fig. 1.

Fig. 1.

Calculated structure of Fe(TPP)(1-MeIm)(CO), resulting from geometric optimization with the B3LYP functional. Color scheme: cyan = iron, green = carbon, blue = nitrogen, red = oxygen. Hydrogen atoms are omitted for clarity.