Table 1 Calculated energies and properties of citronellol, CN@AgNPs and reference drug.
Properties | Calculated Energies | ||
|---|---|---|---|
Citronellol | CN@AgNPs | Temozolomide | |
Total energy E (a.u) | -465.760 | -5641.481 | -707.2 |
Homo (eV) | -6.237 | -4.720 | -6.721 |
Lumo (eV) | 0.864 | -1.109 | -2.422 |
Egap = Elumo - Ehomo (eV) | 7.100 | 3.611 | 4.299 |
Dipole moment (Debye) | 2.393 | 6.346 | 4.920 |
Ionization potential I= -Ehomo | 6.237 | 4.720 | 6.721 |
Electron affinity A= -Elumo | -0.864 | 1.109 | 2.422 |
Electronegativity χ= (I + A)/2 | 2.687 | 2.915 | 4.571 |
Hardness η= (I − A)/2 | 3.550 | 1.806 | 2.150 |
Softness S = 1/2η | 0.141 | 0.277 | 0.233 |
Electrical potential µ = −χ | -2.687 | -2.915 | -4.571 |
Electrophilicity ω = µ2/2η | 1.017 | 2.353 | 4.861 |
