Table 2 The compound’s global reactivity descriptors and FMO energy parameters.
From: Synthesis of novel sulphonamide derivatives from tunable quinolines with computational studies
Code | HOMO | LUMO | ΔE | I | A | χ | μ | Η | S | ω |
|---|---|---|---|---|---|---|---|---|---|---|
10a | − 5.9243 | − 2.1605 | 3.7638 | 5.9243 | 2.1605 | 4.0424 | − 4.0424 | 1.8819 | 0.5314 | 4.3417 |
10b | − 5.8984 | − 2.1638 | 3.7346 | 5.8984 | 2.1638 | 4.0311 | − 4.0311 | 1.8673 | 0.5355 | 4.3511 |
10c | − 5.7478 | − 2.2872 | 3.4606 | 5.7478 | 2.2872 | 4.0175 | − 4.0175 | 1.7303 | 0.5779 | 4.664 |
10d | − 5.7264 | − 2.1738 | 3.5527 | 5.7264 | 2.1738 | 3.9501 | − 3.9501 | 1.7763 | 0.563 | 4.392 |
10e | − 5.8874 | − 2.838 | 3.0494 | 5.8874 | 2.838 | 4.3627 | − 4.3627 | 1.5247 | 0.6559 | 6.2415 |
10f | − 5.8528 | − 2.4932 | 3.3596 | 5.8528 | 2.4932 | 4.173 | − 4.173 | 1.6798 | 0.5953 | 5.1833 |
10g | − 5.8649 | − 2.5013 | 3.3637 | 5.8649 | 2.5013 | 4.1831 | − 4.1831 | 1.6818 | 0.5946 | 5.2022 |
10h | − 5.5547 | − 3.6823 | 1.8725 | 5.5547 | 3.6823 | 4.6185 | − 4.6185 | 0.9362 | 1.0681 | 11.392 |
10i | − 5.8863 | − 2.0045 | 3.8818 | 5.8863 | 2.0045 | 3.9454 | − 3.9454 | 1.9409 | 0.5152 | 4.01 |
10j | − 5.8604 | − 2.0166 | 3.8437 | 5.8604 | 2.0166 | 3.9385 | − 3.9385 | 1.9219 | 0.5203 | 4.0356 |
10k | − 5.8528 | − 2.0156 | 3.8372 | 5.8528 | 2.0156 | 3.9342 | − 3.9342 | 1.9186 | 0.5212 | 4.0335 |
10l | − 5.8892 | − 2.0663 | 3.8229 | 5.8892 | 2.0663 | 3.9778 | − 3.9778 | 1.9115 | 0.5232 | 4.1389 |
10m | − 5.8741 | − 2.0156 | 3.8586 | 5.8741 | 2.0156 | 3.9448 | − 3.9448 | 1.9293 | 0.5183 | 4.033 |
10n | − 5.8693 | − 2.0191 | 3.8502 | 5.8693 | 2.0191 | 3.9442 | − 3.9442 | 1.9251 | 0.5195 | 4.0404 |
10o | − 5.8712 | − 2.0177 | 3.8534 | 5.8712 | 2.0177 | 3.9444 | − 3.9444 | 1.9267 | 0.519 | 4.0376 |
10p | − 5.4157 | − 3.6086 | 1.8071 | 5.4157 | 3.6086 | 4.5121 | − 4.5121 | 0.9036 | 1.1067 | 11.266 |
