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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 3.

Figure 3

Comparison of the β-spin energy levels in Fe(III) heme vs non-heme: [Fe(tpp)(ImH)2]+ orbitals are colored red and [Fe(tacn)2]3+ orbitals are colored pink. Orbitals are numbered as the output from ADF calculations and the % metal character is given in parentheses after the number for each orbital. Orbitals with predominant metal character are fully colored. Those which have predominantly porphyrin (tpp) character are colored in black. The main contributors to each of the MOs of the compound [Fe(tpp)(ImH)2] are given in Table 2 and in the Supporting Information.94