Table 4. εHOMO and εLUMO and Energy Gaps (Δε) of AbS–-LDH and AbS at the M06-2X/6-31G(d,p) Level (Unit: eV).
| εHOMO-1 | εHOMO | εLUMO | Δε1a | Δε2b | |
|---|---|---|---|---|---|
| p-CAbS–-LDH1 | –11.5 | –10.6 | –5.6 | 5.1 | 5.9 |
| p-TAbS–-LDH1 | –11.1 | –10.7 | –6.1 | 4.7 | 5.0 |
| p-CAbS–-LDH2 | –14.2 | –13.6 | –10.2 | 3.4 | 4.1 |
| p-TAbS–-LDH2 | –13.7 | –13.4 | –10.1 | 3.3 | 3.6 |
| p-CAbS | –8.8 | –7.7 | –0.3 | 7.5 | 8.5 |
| p-TAbS | –8.5 | –8.0 | –0.2 | 7.9 | 8.3 |
| m-CAbS–-LDH1 | –11.4 | –10.6 | –6.1 | 4.5 | 5.3 |
| m-TAbS–-LDH1 | –11.2 | –10.7 | –6.1 | 4.6 | 5.1 |
| m-CAbS–-LDH2 | –14.2 | –13.6 | –10.2 | 3.4 | 4.1 |
| m-TAbS–-LDH2 | –13.9 | –13.6 | –10.1 | 3.5 | 3.8 |
| m-CAbS | –8.7 | –7.7 | –1.3 | 6.4 | 7.4 |
| m-TAbS | –8.4 | –7.9 | –1.8 | 3.9 | 6.2 |
a
Δε1 = εLUMO – εHOMO
b
Δε2 = εLUMO – εHOMO-1.