Table 3.
Compositions of spin-down Fe 3d-based MOs for [PhBPiPr3]FeIV(N) (4) and [PhBPiPr3]FeIII(NtBu)a based on DFT Computations.
| MO | Energy (eV) | Occup. | Fe 3d | Fe 4p | N 2p | P 3p |
|---|---|---|---|---|---|---|
| [PhBPiPr3]FeIV(N) | ||||||
| 3dx2−y2 | −3.855 | 1.00 | 69.5 | 3.1 (py) | 7.1 (py + px) | 3.4 (py + px) |
| 3dxy | −3.811 | 1.00 | 66.0 | 3.3 (px) | 7.5 (px + py) | 4.9 (px + py) |
| 3dz2 | −2.164 | 0.00 | 28.3 | 11.8 (pz) | 35.7 (pz) | 8.4 (pz + px) |
| 3dyz | −1.571 | 0.00 | 42.1 | <1.0 | 34.0 (py) | 9.0 (pz + py) |
| 3dxz | −1.542 | 0.00 | 41.9 | <1.0 | 34.3 (px) | 9.0 (pz + px) |
| [PhBPiPr3]FeIII(NtBu)a | ||||||
| 3dx2−y2 | −3.476 | 1.00 | 74.3 | 2.1 (py) | 7.2 (py + px) | 3.0 (py + px) |
| 3dxy | −3.427 | 1.00 | 71.6 | 2.1 (px) | 8.4 (px + py) | 4.1 (px + py) |
| 3dz2 | −3.014 | 0.00 | 56.2 | 12.0 (pz) | 1.9 (pz) | 4.4 (pz + px + py) |
| 3dxz | −1.739 | 0.00 | 49.1 | <1.0 | 22.2 (px + py) | 8.9 (pz + px + py) |
| 3dyz | −1.674 | 0.00 | 50.0 | <1.0 | 22.2 (py + px) | 10.6 (pz + px + py) |
a
The computational model of 3 was simplified by replacing the adamantyl group with a t-butyl group.