Table 9.
Energies of frontier MOs, the energy gap and molecular descriptors computed at the level of AM1 and PM3 Hamiltonians for (1–4)
| Compound | ϵLUMO, (eV) | ϵHOMO, (eV) | ΔE, (eV) | χ, (eV) | η, (eV) | ω, (eV) | |
|---|---|---|---|---|---|---|---|
| (E)-1 | AM1 | -1.369 | -8.818 | 7.449 | 5.093 | 3.724 | 3.483 |
| PM3 | -1.443 | -8.927 | 7.484 | 5.185 | 3.742 | 3.592 | |
| (Z)-1 | AM1 | -1.397 | -9.097 | 7.700 | 5.247 | 3.850 | 3.575 |
| PM3 | -1.344 | -9.138 | 7.794 | 5.241 | 3.897 | 3.524 | |
| (E)-2 | AM1 | -1.536 | -8.558 | 7.022 | 5.047 | 3.511 | 3.627 |
| PM3 | -1.457 | -8.738 | 7.281 | 5.098 | 3.640 | 3.569 | |
| (Z)-2 | AM1 | -1.534 | -8.834 | 7.300 | 5.184 | 3.650 | 3.681 |
| PM3 | -1.457 | -8.940 | 7.483 | 5.199 | 3.741 | 3.611 | |
| (E)-3 | AM1 | -1.324 | -8.783 | 7.459 | 5.053 | 3.729 | 3.424 |
| PM3 | -1.436 | -9.001 | 7.565 | 5.218 | 3.782 | 3.600 | |
| (Z)-3 | AM1 | -1.366 | -9.071 | 7.705 | 5.218 | 3.853 | 3.534 |
| PM3 | -1.363 | -9.134 | 7.771 | 5.248 | 3.886 | 3.545 | |
| (E)-4 | AM1 | -1.355 | -8.884 | 7.529 | 5.120 | 3.765 | 3.481 |
| PM3 | -1.332 | -9.193 | 7.860 | 5.263 | 3.930 | 3.523 | |
| (Z)-4 | AM1 | -1.365 | -9.136 | 7.771 | 5.250 | 3.885 | 3.548 |
| PM3 | -1.374 | -9.177 | 7.803 | 5.276 | 3.901 | 3.567 | |