Table 1. d-Orbital Populations on CoII in 1 from Various Methodsa.
| d-orbital | idealized | MM-experimental | MM-theoretical | ab initio (KD1) | ab initio (KD2) |
|---|---|---|---|---|---|
| dxz | 1 | 1.05 (13.6%) | 1.14 (15.4%) | 1.000 | 1.000 |
| dyz | 1 | 1.38 (17.9%) | 1.14 (15.4%) | 1.000 | 1.000 |
| dxy | 1 | 1.47 (19.1%) | 1.33 (17.9%) | 1.282 | 1.089 |
| dx2 – y2 | 2 | 1.97 (25.5%) | 1.75 (23.6%) | 1.715 | 1.903 |
| dz2 | 2 | 1.84 (23.8%) | 2.06 (27.7%) | 2.000 | 2.000 |
| total | 7 | 7.71 | 7.43 | 6.997 | 6.992 |
a
For ab initio, the d-orbital populations have been obtained by directly taking the weights of (1) and (2) as the face value of dxy and dx2 – y2. This has been done both for KD1 and KD2. For MM, this is the conversion from refined multipole parameters on CoII. See text for more details.