Theoretical investigation of the performance of benzimidazole derivatives as mild steel organic corrosion inhibitors in acidic environments.

Abstract The efficiency of various benzimidazole derivatives as mild steel corrosion inhibitors in HCl and H 2 SO 4 medium was evaluated using quantum chemical methods. AM1 semi-empirical method Density Functional Theory (DFT) at the B3LYP/6-31G* level were used. orbital energies (E HOMO E LUMO ), Separation Energy -E Dipole moment (µ), Log P, Polarizability, molecular volume, weight, Hardness (η) Softness (S) are computed characteristics linked to inhibitory efficiency. There a strong link between parameters experimental inhibition findings revealed that Inhibition Efficiency number factors. 2-mercaptobenzimidazole derivative had higher (IE) than other derivatives, according results.