Frontier molecular orbitals (HOMO and LUMO) energies and energy gap values of investigated compounds 1–3.
| Compounds | E HOMO (eV) | E LUMO (eV) | ΔEHL (eV) |
|---|---|---|---|
| 1 | −6.572 | −1.458 | 5.114 |
| 2 | −6.681 | −1.606 | 5.075 |
| 3 | −6.187 | −1.388 | 4.799 |
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