Table 1. Molecular Orbital Energy Calculation for DNBT, DNAF, and DNTOa.
|
DNBT |
DNAF |
DNTO |
||||
|---|---|---|---|---|---|---|
| MO(s) | E (eV) | ΔE(Gap) (eV) | E (eV) | ΔE(Gap) (eV) | E (eV) | ΔE(Gap) (eV) |
| HOMO | –8.18347 | 1.86321 | –8.87160 | 2.35009 | –8.62744 | 2.00325 |
| LUMO | –6.32026 | –6.52151 | –6.62419 | |||
| HOMO – 1 | –8.68331 | 2.66216 | –8.99001 | 2.74889 | –8.88110 | 2.65769 |
| HOMO + 1 | –6.02115 | –6.24112 | –6.22341 | |||
| HOMO – 2 | –9.01324 | 3.03223 | –9.05440 | 3.04439 | –8.98104 | 2.97229 |
| LUMO + 2 | –5.98101 | –6.01001 | –6.00875 | |||
a
E (eV), energy; ΔE(Gap) (eV) = ELUMO – EHOMO; MO, molecular orbital.