Table 2. Frontier Molecular Orbitals Energies for TBTBP, FSTBP, NSTBP, and OTBPSa.
| compounds |
TBTBP |
FSTBP |
NSTBP |
OTBPS |
||||
|---|---|---|---|---|---|---|---|---|
| MO(s) | E (eV) | ΔE (eV) | E (eV) | ΔE (eV) | E (eV) | ΔE (eV) | E (eV) | ΔE (eV) |
| HOMO | –7.077 | 3.982 | –7.163 | 3.988 | –7.249 | 3.852 | –7.238 | 4.021 |
| LUMO | –3.095 | –3.175 | –3.397 | –3.216 | ||||
| HOMO – 1 | –7.077 | 5.074 | –7.213 | 5.137 | –7.336 | 4.140 | –7.324 | 4.628 |
| LUMO + 1 | –2.003 | –2.076 | –3.196 | –2.696 | ||||
| HOMO – 2 | –7.223 | 5.859 | –7.356 | 5.881 | –7.638 | 5.526 | –7.624 | 5.527 |
| LUMO + 2 | –1.364 | –1.474 | –2.112 | –2.097 | ||||
| HOMO – 3 | –7.482 | 6.312 | –7.568 | 6.254 | –7.968 | 6.083 | –7.869 | 6.038 |
| LUMO + 3 | –1.170 | –1.314 | –1.886 | –1.831 | ||||
a
HOMO = highest occupied molecular orbital, LUMO = lowest unoccupied molecular orbital.