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Conceptual Density Functional Theoretical Investigation of the Corrosion Inhibition Efficiencies of Some Molecules Containing Mercapto (-SH) Group

[ Vol. 7 , Issue. 2 ]

Author(s):

Savas Kaya*, Burak Tüzün and Cemal Kaya   Pages 147 - 153 ( 7 )

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.

Affiliation:

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

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