Contribution of Cu d-/p-orbitals and ligand s-/p-orbitals to the calculated VtC spectra. All values are taken from the Löwdin MO population analysis using canonical orbitals.
| Complex | Cu d [%] | Cu p [%] | Ligand s [%] | Ligand p [%] |
|---|---|---|---|---|
| [CuII(HL1)]a | 9.2 (11.9) | 3.4 (3.0) | 13.6 (13.4) | 66.6 (64.5) |
| [CuII(HL2)]a | 9.9 (10.8) | 2.8 (2.1) | 12.4 (12.0) | 67.0 (66.3) |
| [CuIII(L2)] | 10.2 | 2.8 | 11.8 | 68.6 |
a
For Cu(ii) complexes values outside parentheses correspond to the α-spin manifold and values within parentheses correspond to the β-spin manifold.