Abstract
The efficiency of various benzimidazole derivatives as mild steel corrosion inhibitors in HCl and H2SO4 medium was evaluated using quantum chemical methods. The AM1 semi-empirical method and Density Functional Theory (DFT) at the B3LYP/6-31G* level were used. The orbital energies (EHOMO and ELUMO), Separation Energy (ELUMO-EHOMO), Dipole moment (µ), Log P, Polarizability, molecular volume, molecular weight, Hardness (η) and Softness (S) are the computed quantum chemical characteristics linked to inhibitory efficiency. There was a strong link between quantum chemical parameters and experimental inhibition efficiency. The findings revealed that the Inhibition Efficiency was linked to a number of quantum chemical factors. The 2-mercaptobenzimidazole derivative had a higher Inhibition Efficiency (IE) than the other benzimidazole derivatives, according to the results.
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