Figure 6.

Bar graph showing DFT-predicted directional characteristics of all 30 modes of the imidazole complex [Fe(OEP)(2-MeHIm)] with e²_Fe > 0.01 for two different definitions of the orthogonal coordinate system. In the top panel x is defined as parallel to the imidazole plane and y is defined as perpendicular to the imidazole plane, whereas in the bottom panel x and y are defined along the Fe–N_p bond directions. (Coordinate directions also shown in the porphyrin outlines.) Color code: ${\mathrm{e}}_x^2$, green; ${\mathrm{e}}_y^2$, red; ${\mathrm{e}}_z^2$, blue.