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. Author manuscript; available in PMC: 2011 Mar 24.
Published in final edited form as: J Am Chem Soc. 2010 Mar 24;132(11):3737–3750. doi: 10.1021/ja907584x

Figure 10.

Figure 10

Frontier β-MO diagram of [Fe(TPP)(2-MeIm−)]− calculated with BP86/TZVP. The applied coordinate system is chosen such that x and y are located in the porphyrin plane, and z is orthogonal to the porphyrin ring in the direction of the axial ligand. E(g) refers to the LUMO of the porphyrin as shown in Figure S4 (the index g is put in brackets because of the low symmetry of the porphyrin core). The nomenclature a_b indicates that orbital a interacts with b and that a has a larger contribution to the resulting MO.