Two state transitions with the lowest energy and meaningful oscillator strength in TD-DFT calculation for B-bisANBODIPYs.
| Statea | The most contributed transition | Energy | f | ||
|---|---|---|---|---|---|
| eV | nm | ||||
| 13 | 1 | HOMO → LUMO | 1.7310 | 716 | 1.5266 |
| 4 | HOMO−2 → LUMO | 2.2568 | 549 | 0.1750 | |
| 14 | 1 | HOMO → LUMO | 1.6445 | 753 | 1.449 |
| 4 | HOMO−2 → LUMO | 2.2887 | 541 | 0.1200 | |
| 15 | 1 | HOMO → LUMO | 1.6508 | 751 | 1.2759 |
| 4 | HOMO−2 → LUMO | 2.1253 | 583 | 0.1286 | |
| 16 | 1 | HOMO → LUMO | 1.5679 | 790 | 1.1908 |
| 4 | HOMO−2 → LUMO | 2.0192 | 614 | 0.1473 | |
a
Oscillator strengths of states 2 and 3 are almost zero.