ac impedance, X-ray photoelectron spectroscopy and density functional theory studies of 3,5-bis(n-pyridyl)-1,2,4-oxadiazoles as efficient corrosion inhibitors for carbon steel surface in hydrochloric acid solution

The corrosion inhibition properties of a new class of oxadiazole derivatives, namely 3,5-bis(n-pyridyl)-1,2,4-oxadiazoles (n-DPOX) for C38 carbon steel corrosion in 1 M HCl medium were analysed by electrochemical impedance spectroscopy (EIS). An adequate structural model of the interface was used and the values of the corresponding parameters were calculated and discussed. The experimental results showed that these compounds are excellent inhibitors for the C38 steel corrosion in acid solution and that the protection efficiency increased with increasing the inhibitors concentration. Electrochemical impedance data demonstrate that the addition of the n-DPOX derivatives in the corrosive solution decreases the charge capacitance and simultaneously increases the function of the charge/discharge of the interface, facilitating the formation of an adsorbed layer over the steel surface. Adsorption of these inhibitors on the steel surface obeys to the Langmuir adsorption isotherm. X-ray photoelectron spectroscopy (XPS) and the thermodynamic data of adsorption showed that inhibition of steel corrosion in normal hydrochloric solution by n-DPOX is due to the formation of a chemisorbed film on the steel surface. Quantum chemical calculations using the Density Functional Theory (DFT) and the Quantitative Structure Activity Relationship (QSAR) approach were performed on n-DPOX derivatives to determine the relationship between molecular structure and their inhibition efficiencies. The results of the quantum chemical calculations and experimental inhibition efficiency were subjected to correlation analysis and indicate that their inhibition effect is closely related to E_HOMO, E_LUMO, and dipole moment (μ).