Savas Kaya, Burak Tüzün and Cemal Kaya Pages 147 - 153 ( 7 )
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.
Computational chemistry, conceptual density functional theory, corrosion, corrosion inhibitors, quantum chemical parameters, gaussian.
Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140, Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas, Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas