Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
The present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion effic...
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MDPI AG
2021-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/20/6312 |
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| author | Morad M. El-Hendawy Asmaa M. Kamel Mahmoud M. A. Mohamed Rabah Boukherroub Jacek Ryl Mohammed A. Amin |
| author_facet | Morad M. El-Hendawy Asmaa M. Kamel Mahmoud M. A. Mohamed Rabah Boukherroub Jacek Ryl Mohammed A. Amin |
| author_sort | Morad M. El-Hendawy |
| collection | DOAJ |
| description | The present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the reference compound to evaluate the efficiency of the remainder. In this respect, two structural factors were examined, namely, (i) the effect of replacement of the S-atom of diaryl sulfide by SO or SO<sub>2</sub> group, (ii) the effect of the introduction of an electron-withdrawing or an electron-donating group in the aryl moiety. Two computational chemical approaches were used to achieve the objectives: the density functional theory (DFT) and the Monto Carlo (MC) simulation. First, B3LYP/6-311+G(d,p) model chemistry was employed to calculate quantum chemical descriptors of the studied molecules and their geometric and electronic structures. Additionally, the mode of adsorption of the tested molecules was investigated using MC simulation. In general, the adsorption process was favorable for molecules with a lower dipole moment. Based on the adsorption energy results, five diaryl sulfide derivatives are expected to act as better corrosion inhibitors than dapsone. |
| first_indexed | 2024-03-10T06:20:42Z |
| format | Article |
| id | doaj.art-ffae112c887a4942a6bcde559f1144e1 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T06:20:42Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-ffae112c887a4942a6bcde559f1144e12023-11-22T19:21:22ZengMDPI AGMolecules1420-30492021-10-012620631210.3390/molecules26206312Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational StudyMorad M. El-Hendawy0Asmaa M. Kamel1Mahmoud M. A. Mohamed2Rabah Boukherroub3Jacek Ryl4Mohammed A. Amin5Department of Chemistry, Faculty of Science, New Valley University, Kharga 72511, EgyptDepartment of Chemistry, Faculty of Science, New Valley University, Kharga 72511, EgyptDepartment of Chemistry, Faculty of Science, New Valley University, Kharga 72511, EgyptUniversity of Lille, CNRS, Centrale Lille, Université Polytechnique Hauts-de-France, UMR 8520-IEMN, F-59000 Lille, FranceInstitute of Nanotechnology and Materials Engineering, Gdansk University of Technology, Narutowicza 11/12, 80-233 Gdansk, PolandDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the reference compound to evaluate the efficiency of the remainder. In this respect, two structural factors were examined, namely, (i) the effect of replacement of the S-atom of diaryl sulfide by SO or SO<sub>2</sub> group, (ii) the effect of the introduction of an electron-withdrawing or an electron-donating group in the aryl moiety. Two computational chemical approaches were used to achieve the objectives: the density functional theory (DFT) and the Monto Carlo (MC) simulation. First, B3LYP/6-311+G(d,p) model chemistry was employed to calculate quantum chemical descriptors of the studied molecules and their geometric and electronic structures. Additionally, the mode of adsorption of the tested molecules was investigated using MC simulation. In general, the adsorption process was favorable for molecules with a lower dipole moment. Based on the adsorption energy results, five diaryl sulfide derivatives are expected to act as better corrosion inhibitors than dapsone.https://www.mdpi.com/1420-3049/26/20/6312diaryl sulfidesDFTMC simulationcorrosion inhibitordapsone |
| spellingShingle | Morad M. El-Hendawy Asmaa M. Kamel Mahmoud M. A. Mohamed Rabah Boukherroub Jacek Ryl Mohammed A. Amin Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study Molecules diaryl sulfides DFT MC simulation corrosion inhibitor dapsone |
| title | Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study |
| title_full | Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study |
| title_fullStr | Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study |
| title_full_unstemmed | Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study |
| title_short | Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study |
| title_sort | diaryl sulfide derivatives as potential iron corrosion inhibitors a computational study |
| topic | diaryl sulfides DFT MC simulation corrosion inhibitor dapsone |
| url | https://www.mdpi.com/1420-3049/26/20/6312 |
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