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.