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Calculated molecular descriptors derived from B3LYP/6-31g(d) as correlated with the antioxidative activities.
| Compound | Dipole moment (Debye) | IP (eV) | HOMO-LUMO gap (eV) | DPPH (%) | NBT (%) |
|---|---|---|---|---|---|
| 6 | 2.4098 | 0.2184 | 0.1605 | 33.20 | 15.40 |
| 7 | 3.6920 | 0.2265 | 0.1837 | 0.57 | 15.45 |
| 8 | 4.8092 | 0.2285 | 0.1669 | 0.30 | 17.31 |
| Correlation with DPPH | -0.8885 | -0.9826 | -0.7086 | ||
| Correlation with NBT | 0.8575 | 0.6748 | -0.2276 |
