Table 2.
Calculated physical describtors for PVA interaction with different MOs using DFT: B3LYP/6–31(d, p) model.
| Parameters | PVA | PVA-MgO | PVA-Al2O3 | PVA-SiO2 | PVA-TiO2 | PVA-Fe3O4 | PVA-NiO | PVA-ZnO | PVA-ZrO2 |
|---|---|---|---|---|---|---|---|---|---|
| IP | 5.5074 | 4.5958 | 5.9762 | 6.4570 | 4.8211 | 5.4880 | 6.6086 | 6.4530 | 4.4725 |
| EA | −1.4817 | 2.5748 | 5.0159 | 4.7196 | 2.3753 | 4.0409 | 5.0007 | 5.6595 | 1.9786 |
| µ | −2.0129 | −3.5853 | −5.4961 | −5.5883 | −3.5982 | −4.7645 | −5.8047 | −6.0563 | −3.2256 |
| χ | 2.0129 | 3.5853 | 5.4961 | 5.5883 | 3.5982 | 4.7645 | 5.8047 | 6.0563 | 3.2256 |
| η | 3.4946 | 1.0105 | 0.4802 | 0.8687 | 1.2229 | 0.7236 | 0.8040 | 0.3968 | 1.2470 |
| σ | 0.2862 | 0.9896 | 2.0825 | 1.1511 | 0.8177 | 1.3820 | 1.2438 | 2.5202 | 0.8019 |
| ΔN Max | −0.5760 | −3.5480 | −11.4454 | −6.4329 | −2.9424 | −6.5844 | −7.2198 | −15.2629 | −2.5867 |
| ω | 0.5797 | 6.3604 | 31.4526 | 17.9746 | 5.2936 | 15.6858 | 20.9543 | 46.2182 | 4.1718 |
| ε | 1.7250 | 0.1572 | 0.0318 | 0.0556 | 0.1889 | 0.0638 | 0.0477 | 0.0216 | 0.2397 |