Table 3. EHOMO, ELUMO, and Energy Gap of Entitled Compoundsa.
| CPFH |
CCPH |
BCPH |
||||||
|---|---|---|---|---|---|---|---|---|
| MO(S) | E (eV) | ΔE (eV) | MO(S) | E (eV) | ΔE (eV) | MO(S) | E (eV) | ΔE (eV) |
| HOMO | –7.793 | 7.278 | HOMO | –7.853 | 7.241 | HOMO | –7.833 | 7.229 |
| LUMO | –0.515 | LUMO | –0.612 | LUMO | –0.604 | |||
| HOMO – 1 | –8.601 | 8.452 | HOMO – 1 | –8.580 | 8.414 | HOMO – 1 | –8.479 | 8.315 |
| LUMO + 1 | –0.149 | LUMO + 1 | –0.166 | LUMO + 1 | –0.164 | |||
| HOMO – 2 | –8.637 | 9.081 | HOMO – 2 | –8.627 | 8.199 | HOMO – 2 | –8.622 | 9.053 |
| LUMO + 2 | 0.444 | LUMO + 2 | 0.428 | LUMO + 2 | 0.431 | |||
a
MO = molecular orbital, E(HOMO) = energy of HOMO, E(LUMO) = energy of LUMO, ΔE (eV) = E(LUMO) – E(HOMO).