Table 3.
The various quantum chemical parameters of the synthesized compounds 3(a-m).
| Comp. | HOMO | LUMO | ΔE = ELUMO-EHOMO |
(µ) | (ƞ) | χ | ω |
|---|---|---|---|---|---|---|---|
| 3a | -5.7113 | -2.9686 | 2.7427 | -7.1956 | -5.8243 | 4.3399 | 4.4449 |
| 3b | -6.2120 | -2.1332 | 4.0787 | -7.2786 | -5.2392 | 4.1726 | 5.0559 |
| 3c | -6.2800 | -2.4761 | 3.8039 | -7.5181 | -5.6161 | 4.3780 | 5.0321 |
| 3d | -6.6555 | -2.6701 | 3.9854 | -7.9906 | -5.9979 | 4.6628 | 5.3227 |
| 3e | -6.3072 | -2.2997 | 4.0074 | -7.4571 | -5.4534 | 4.3035 | 5.0985 |
| 3f | -6.2855 | -2.4872 | 3.7982 | -7.5291 | -5.6300 | 4.3863 | 5.03443 |
| 3g | -5.9617 | -2.3653 | 3.5963 | -7.1443 | -5.3462 | 4.1635 | 4.7736 |
| 3h | -6.6065 | -2.7073 | 3.8991 | -7.9602 | -6.0106 | 4.6569 | 5.2711 |
| 3i | -6.4542 | -2.7101 | 3.7440 | -7.8092 | -5.9372 | 4.5821 | 5.1357 |
| 3j | -6.6827 | -2.6801 | 4.0025 | -8.0228 | -6.0215 | 4.6814 | 5.3446 |
| 3k | -6.7861 | -2.7563 | 4.0298 | -8.1643 | -6.1494 | 4.7712 | 5.4197 |
| 3l | -6.6011 | -2.5631 | 4.0379 | -7.8827 | -5.8637 | 4.5821 | 5.2984 |
| 3m | -6.3344 | -2.3313 | 4.0031 | -7.5001 | -5.4985 | 4.3329 | 5.1151 |