A DFT STUDY OF N-ACETYLCYSTEINE AND D-PENICILLAMINE AS CORROSION INHIBITORS FOR COPPER
Abstract
The most popular and accessible corrosion inhibitors, i.e., silicates, chromates, phosphates, nitrites, amines, and numerous formulations based on these compounds, are toxic and fail to produce a universal effect. Amino acids and their derivatives are non-toxic, relatively cheap, biodegradable compounds. These molecules can form a barrier through adsorption on the copper surface to reduce the corrosion, and it has been observed that the adsorption depends mainly on the coordination of bidentate ligands, which occurs through an amino or carboxyl group and thiol group -SH. In recent years, there has been considerable progress in the description of the structure and inhibition properties of corrosion inhibitors by using quantum chemical calculations. In this study, the molecular and electronic structures of N-acetylcysteine and D-penicillamine have been justified by comparing the theoretical data from the density functional theory (DFT) method with experimental corrosion inhibition efficiencies. The theoretical results were found to be consistent with the reported experimental data.
Keywords
References
- Gece, G., Sustainable Corrosion Inhibitors II: Synthesis, Design, and Practical Applications, ACS Symposium Series, American Chemical Society, Washington, DC, 2021. https://doi.org/10.1021/bk-2021- 1404.ch007.
- El Ibrahimi, B., Jmiai, A., Bazzi, L., El Issami, S., Amino acids and their derivatives as corrosion inhibitors for metals and alloys, Arabian Journal of Chemistry 13 (2020), 740-771. https://doi.org/10.1016/j.arabjc.2017.07.013.
- Gece, G., The use of quantum chemical methods in corrosion inhibitor studies, Corrosion Science 50 (2008), 2981-2992. https://doi.org/10.1016/j.corsci.2008.08.043.
- Gece G., Bilgiç, S., Anti-corrosion characteristics of ampicillin and flucloxacillin drugs: a theoretical study, Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering 65 (2023), 29–35.
- Martinović, I., Pilić, Z., Zlatić, G., Soldo, V., Šego, M., N-acetyl cysteine and D-penicillamine as green corrosion inhibitors for copper in 3% NaCl, International Journal of Electrochemical Science 18 (2023), 100238.https://doi.org/10.1016/j.ijoes.2023.100238.
- Mokhtari,V., Afsharian, P., Shahhoseini,M.,Kalantar,S.M.,Moini, A., A review on various uses of N-acetyl cysteine, Cell Journal 19 (2017), 11-17. https://doi.org/10.22074/cellj.2016.4872.
- Antos, A., Członkowska, A.,Bembenek, J.,Kurkowska-Jastrzębska,I., Litwin, T., D-penicillamine-induced myasthenia gravis - a probable complication of Wilson’s disease treatment – a case report and systematic review of the literature, Life 13 (2023), 1715. https://doi.org/10.3390/life13081715.
- Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M.; Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J. A. Jr., Peralta, J. E., Ogliaro, F., Bearpark, M., Heyd, J. J., Brothers, E., Kudin, K. N., Staroverov, V. N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Rega, N., Millam, J. M., Klene, M., Knox, J. E., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Martin, R. L., Morokuma, K., Zakrzewski, V. G., Voth, G. A., Salvador, P., Dannenberg, J. J., Dapprich, S., Daniels, A. D., Farkas, Ö., Foresman, J. B., Ortiz, J. V., Cioslowski, J., Fox, D. J., Gaussian 09, Revision C.01., Wallingford CT, Gaussian, Inc., 2009.
Details
Primary Language
English
Subjects
Computational Chemistry
Journal Section
Research Article
Publication Date
June 23, 2025
Submission Date
December 3, 2024
Acceptance Date
December 28, 2024
Published in Issue
Year 2025 Volume: 67 Number: 1
