Synthesis, Characterization and Corrosion Inhibition of decyl-2-[(5-methylisoxazol-2-yl)methyl]benzimidazole: Experimental and DFT Approaches

The corrosion inhibition efficiency of a new benzimidazole derivative, namely, 1-decyl-2-[(5-methylisoxazol-2-yl)methyl]benzimidazole (DIB) for carbon steel in 1 M hydrochloric acid (HCl) was studied by EIS and PDP electrochemical methods.The results indicate that DIB reduces carbon steel corrosion rate in the corrosive medium, and its inhibition efficiency increased with the concentrations.The polarization data indicate that DIB is of a mixed type.EIS study reveals that DIB is adsorbed onto the corroding metal surface, creating a barrier between the acid and carbon steel.The DIB molecules adsorption fitted into Langmuir adsorption isotherm.Furthermore, DIB electronic properties that correlate to its corrosion inhibitory such as EHOMO, ELUMO, energy gap (∆E), dipole moment (µ), electronegativity (), global hardness () and the fraction of electrons transferred from DIB molecule to the metallic atom (∆N), were calculated in PCM solvent at the B3LYP/6-311+G (d, p) level of theory.The theoretical results are in good agreement with the observed corrosion inhibition efficiency of the tilted compound.