Table 6.
Main Electronic Configurations of Metal–Chromium Complexes and Formal versus Effective Bond Orders (FBOs vs EBOs)
| MCr complex | main electronic configuration | %a | rb | FBO | EBO |
|---|---|---|---|---|---|
| (d–d)9 | |||||
| CrCr (2′) | σ2π4δ2(Cr dxy)1 | 42 | 0.82 | 4 | 2.71 |
| (d–d)10 | |||||
| CrCr (2red′) | σ2π4δ4 | 60 | 0.74 | 5 | 3.99 |
| MnCr (3′) | σ2π4δ4 | 55 | 0.78 | 5 | 3.85 |
| FeCr (4ox′) | σ2π4(Fe dxy, dx2–y2)4 | 55 | 0.84 | 3 | 2.21 |
| (d–d)11 | |||||
| MnCr (3red′) | σ2π4(Mn dxy, dx2–y2)4(Cr dxy)1 | 64 | 0.79 | 3 | 2.39 |
| FeCr (4′) | σ2π4(Fe dxy, dx2–y2)4(Cr dxy)1 | 58 | 0.83 | 3 | 2.15 |
| (d–d)12 | |||||
| FeCr (4red′) | σ2π4(Fe dxy, dx2–y2)4(Cr dxy)2 | 60 | 0.84 | 3 | 2.35 |
a
Percentage of the ground-state wave function that is described by the main configuration.
b
Formal shortness ratio (experimentally determined; see text for definition).