Table 2.
The energy of HOMO-LUMO orbitals of E and Z isomers for (4a–4h) and (5a–5h) compounds was calculated using Avogadro 1.2.0 program.
| Compound | The Energy of HOMO-LUMO Orbitals/eV | ΔE[eV] | |
|---|---|---|---|
| HOMO | LUMO | ||
| 4a E | −6.430 | −2.616 | 3.814 |
| 4a Z | −6.100 | −2.399 | 3.701 |
| 4b E | −6.478 | −2.627 | 3.851 |
| 4b Z | −6.107 | −2.415 | 3.692 |
| 4c E | −6.410 | −2.641 | 3.769 |
| 4c Z | −6.228 | −2.517 | 3.711 |
| 4d E | −6.413 | −2.712 | 3.701 |
| 4d Z | −6.334 | −2.587 | 3.747 |
| 4e E | −6.434 | −2.618 | 3.816 |
| 4e Z | −6.081 | −2.415 | 3.666 |
| 4f E | −6.480 | −2.629 | 3.851 |
| 4f Z | −6.096 | −2.433 | 3.663 |
| 4g E | −6.409 | −2.639 | 3.77 |
| 4g Z | −6.220 | −2.525 | 3.695 |
| 4h E | −6.422 | −2.717 | 3.705 |
| 4h Z | −6.311 | −2.577 | 3.734 |
| 5a E | −6.403 | −2.465 | 3.938 |
| 5a Z | −6.075 | −2.280 | 3.795 |
| 5b E | −6.452 | −2.479 | 3.973 |
| 5b Z | −6.088 | −2.315 | 3.773 |
| 5c E | −6.529 | −2.592 | 3.937 |
| 5c Z | −6.314 | −2.230 | 4.084 |
| 5d E | −6.418 | −2.601 | 3.817 |
| 5d Z | −6.328 | −2.448 | 3.88 |
| 5e E | −6.408 | −2.466 | 3.942 |
| 5e Z | −6.067 | −2.287 | 3.78 |
| 5f E | −6.453 | −2.48 | 3.973 |
| 5f Z | −6.091 | −2.309 | 3.782 |
| 5g E | −6.532 | −2.593 | 3.939 |
| 5g Z | −6.434 | −2.347 | 4.087 |
| 5h E | −6.401 | −2.595 | 3.806 |
| 5h Z | −6.442 | −2.416 | 4.026 |