HOMO and LUMO energies, and band gaps (in eV) at CAM-B3LYP/6-311++G**.
| HOMO | LUMO | ΔEL→H | |
|---|---|---|---|
| 1a | −8.81 | −1.93 | 6.88 |
| 1b | −8.56 | −1.81 | 6.75 |
| 1c | −8.22 | −1.73 | 6.49 |
| 1d | −6.87 | −1.90 | 4.97 |
| HOMO | LUMO | ΔEL→H | |
|---|---|---|---|
| 1a | −8.81 | −1.93 | 6.88 |
| 1b | −8.56 | −1.81 | 6.75 |
| 1c | −8.22 | −1.73 | 6.49 |
| 1d | −6.87 | −1.90 | 4.97 |