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. Author manuscript; available in PMC: 2010 Jun 23.
Published in final edited form as: J Am Chem Soc. 2007 Jan 10;129(1):113–125. doi: 10.1021/ja065627h

Figure 2.

Figure 2

Comparison of energy levels for Fe(II) in a ferro-heme [Fe(tpp)(ImH)2] and a non-heme [Fe(tacn)2]2+ coordination. Orbitals are numbered as the output from ADF, calculations, with the % metal character in each orbital given in parentheses after the orbital number. Orbitals with metal character are fully colored. The predominantly porphyrin π* orbitals are colored in black. The main contributors to each MO of the compound [Fe(tpp)(ImH)2] are given in Table 2 and in the Supporting Information, plots including the main porphyrin and ImH bonding orbitals are given in Figures S2 and S3.94