Research Article
Copper Corrosion Inhibition in 1 M by Two Benzimidazole Derivatives
Table 4
The calculated quantum chemical parameters and descriptors for MBI and TMBI obtained using DFT at B3LYP/6–31(d, p) basis set.
| Parameter | MBI | TMBI |
| (eV) | −6.033 | −5.856 | (eV) | −0.639 | −0.556 | = − (eV) | 5.394 | 5.300 | ) | 3.8428 | 1.7862 | (eV) | 6.033 | 5.856 | (eV) | 0.639 | 0.556 | (eV) | 3.257 | 3.084 | (eV) | 2.783 | 2.729 | () | 0.305 | 0.334 | (eV−1) | 0.359 | 0.366 | (eV) | 2.063 | 1.939 | (eV) | −0.696 | −0.682 |
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