Figure 10.
Energy graphical representation of the [Fe(brphtmeimb)2]PF6 doublet ground state (2GS), metal center quartet state (4MC), and metal center hextet state (6MC) along the internal coordinate metal–ligand averaged bond distance (Davg(M–L)). The energies of the relaxed geometries in the doublet, quartet, and hextet multiplicities are represented by empty points, while filled points correspond to the point energies calculated at the corresponding structures. The calculated spin densities for 2[Fe(brphtmeimb)2]+, 4[Fe(brphtmeimb)2]+, and 6[Fe(brphtmeimb)2]+ are also displayed. All calculated values are given in Supporting Information Tables S8–S12.