Research Article
Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid
Table 2
The calculated quantum chemical parameters for studied inhibitors obtained with the DFT at the B3LYP/6-31+G(d) method.
| | S. N. | Quantum chemical properties | 4-CNMBA | 3-CNMBA | 2-CNMBA |
| | 1 | Total energy (au) | −2941.06 | −2941.05 | −2940.98 | | 2 | (eV) | −5.9866 | −6.0683 | −6.0139 | | 3 | (eV) | −1.8504 | −1.8776 | −1.7960 | | 4 | (eV) | 4.1362 | 4.1906 | 4.2179 | | 5 | Molecular area () | 285.727 | 285.723 | 284.149 | | 6 | Ionisation potential () | 5.9866 | 6.0683 | 6.0139 | | 7 | Electron affinity () | 1.8504 | 1.8776 | 1.7960 | | 8 | Hardness () | 2.0681 | 2.0953 | 2.1089 | | 9 | Softness () | 0.4835 | 0.4773 | 0.4742 | | 10 | Electronegativity () | 3.9185 | 3.9730 | 3.9049 | | 11 | Electrophilicity index () | 3.7123 | 3.7666 | 3.6152 | | 12 | Fractions of electron transferred () | 1.0172 | 0.9910 | 1.0008 | | 13 | Dipole moment (D) | 4.3221 | 3.8206 | 2.6046 | | 14 | (eV) | −0.517 | −0.5238 | −0.5272 |
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