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

Author(s): Savas Kaya*, Burak Tüzün, Cemal Kaya

Journal Name: Current Physical Chemistry

Volume 7 , Issue 2 , 2017

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Graphical 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.

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Article Details

Year: 2017
Published on: 25 September, 2017
Page: [147 - 153]
Pages: 7
DOI: 10.2174/1877946806666160622075604
Price: $25

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