Table 2. Orbital Covalency (in %) for the Iron Carbene Complexes Presented in This Paper, which Should be Understood as to what Percentage an Orbital has Metal 3d Character, where at 50%, it would be an Even Distribution between Metal and Ligand Charactera.
| π(3dxz) | π(3dyz) | π(3dxy) | σ(3dx2–y2) | σ(3dz2) | |
|---|---|---|---|---|---|
| [FeII(btz)2(bpy)]2+ | 86.3 | 82.6 | 82.0 | 62.4 | 62.3 |
| [FeII(btz)3]2+ | 76.5 | 81.2 | 76.5 | 54.2 | 54.2 |
| [FeIII(btz)3]3+ | 86.5 | 94.3 | 86.5 | 56.3 | 56.2 |
| [FeIII(phtmeimb)2]1+ | 67.0 | 94.3 | 85.6 | 56.8 | 56.9 |
| [FeIV(phtmeimb)2]2+ | 95.5 | 95.9 | 94.0 | 50.1 | 51.8 |
a
Please see the SI section “representation of selected Fe 3d character active orbitals” for an illustration of the here-discussed orbitals.