Table 4. Emission (Eem), Distortion (Edist), and Stabilization (Estab) Energiesa.
| structure |
||||||
|---|---|---|---|---|---|---|
| Cu1sym1 |
Cu1nosym |
Cu1sym2 |
||||
| C2 | C1 | C1 | C1b | C2 | C1 | |
| Eem | 1.870 | 1.650 | 1.589 | 1.597 | 1.756 | 1.530 |
| Edist | 0.280 | 0.396 | 0.404 | 0.399 | 0.344 | 0.452 |
| Estab | 2.149 | 2.046 | 1.992 | 1.996 | 2.100 | 1.982 |
| λem | 663 | 751 | 780 | 776 | 706 | 810 |
| fosc | 3.58 × 10–2 | 3.45 × 10–3 | 3.70 × 10–3 | 2.54 × 10–3 | 3.17 × 10–2 | 1.70 × 10–3 |
a
Energies in eV, emission wavelength in nm (λem), and oscillator strength (fosc) of the lowest S1 states.
b
The two phen ligands of Cu1 being inequivalent, the emission properties from each of them have been computed.