Abstract

Objective: In the present study, corrosion inhibition efficiencies of some molecules containing mercapto group (-SH) such as mercaptopryimidine (MP), 6-mercaptonicotinic acid (6-MN), thiophenol (TP), 3-mercaptobenzoic acid (3-MB), mercaptoacedic acid (MAA), mercaptopropionic acid (MPA) were investigated.

Method: All calculations related to these molecules were performed in gas phase and at various level of B3LYP and HF method using Gaussian package program.

Conclusion: As a result of examinations made considering quantum chemical parameters such as chemical hardness, electronegativity, chemical potential HOMO-LUMO energy gap (ΔE), it was suggested that 3-mercaptobenzoic acid (3-MB) is the best corrosion inhibitor among molecules considered in the study.

Keywords: Computational chemistry, conceptual density functional theory, corrosion, corrosion inhibitors, quantum chemical parameters, gaussian.

Graphical Abstract