Table 2.
Conceptual DFT molecular descriptors * calculated from frontier orbitals, for the complex drugs-absorbent at ωB97X-D/6-31++G(d,p).
| Molecular Descriptor |
AMOX-CS | IBU-CS | AMOX-GO-1 | AMOX-GO-2 | IBU-GO-1 | IBU-GO-2 |
|---|---|---|---|---|---|---|
| HOMO | −188.77 | −196.17 | −159.85 | −155.27 | −161.78 | −156.46 |
| LUMO | 30.21 | 29.21 | −10.09 | −22.89 | −11.05 | −23.65 |
| µ global | −79.28 | −83.48 | −84.97 | −89.08 | −86.41 | −90.05 |
| η global | 109.49 | 112.69 | 74.88 | 66.19 | 75.36 | 66.40 |
| ΔN | −413.36 | −154.32 | −213.62 | −212.89 | −145.44 | −111.66 |
* HOMO, LUMO, µ global and η global in kcal/mol.