Table 2.
PM6 computed QSAR parameters including final heat of formation (FF) as kcal/mol, ionization potential (IP) as eV, Log P and molar refractivity (MR) for graphene sheet (G), magnetite (Fe3O4), nickel oxide (NiO), graphene functionalized with Fe3O4 (G- Fe3O4) and NiO (G-NiO).
| Structure | FF (kcal/mol) | IP (eV) | log P | MR |
|---|---|---|---|---|
| Graphene | 146.972 | -8.110 | 9.980 | 171.344 |
| Fe3O4 | -281.949 | -10.687 | 1.085 | 5.401 |
| NiO | 154.042 | -6.006 | -0.351 | 1.443 |
| G-Fe3O4 | -84.614 | -7.278 | 9.665 | 173.587 |
| G-NiO | 119.664 | -7.782 | 9.122 | 170.887 |