Theoritical Studies of Corossion Inhibition of Coumarin and Coumarin Derivative on Iron by Density Functional Theory Approaches

  • Mokhamat Ariefin Universitas Palangka Raya
    (ID)
  • Marvin Horale Pasaribu Department of Chemistry, University of Palangka Raya
    (ID)
DOI: https://doi.org/10.24252/al-kimia.v11i1.38217
Keywords: corrosion, coumarine, DFT, electronegativity, hardness, electron transferred

Abstract

Corrosion of iron is a persistent problem that affects its structural integrity and durability in various industrial applications. The design of effective corrosion inhibitors is crucial for mitigating aluminum corrosion. In recent years, coumarin derivatives have shown promising potential as corrosion inhibitors for iron due to their unique chemical properties. In this research, we employ density functional theory (DFT) calculations to investigate electrochemical parameters of coumarin derivatives on iron corrosion. Coumarin (a) and its derivative: hymechromone (b), esculetin (c), and scopoletin (d) are analyzed using DFT calculation. Some descriptor is used to identify such as ionisation energy (I), electron affinity (A), EHOMO, ELUMO, Egap, electronegativity ( ), hardness ( ), number of fraction electron transferred ( N). Based on the EHOMO, ELUMO, Egap, electronegativity ( ), hardness ( ), the order of inhibitor potential of coumarin and it derivative is c > d > b > a. However, based on the number of fractional electrons transferred ( N), the potential inhibitor of coumarin and it derivative are c > b > d > a.

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References

Chen, X., Chen, Y., Cui, J., Li, Y., Liang, Y., & Cao, G. 2021. Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor. Computational Materials Science, 188, 110229. https://doi.org/10.1016/j.commatsci.2020.110229

Ebenso, E. E., Arslan, T., Kandemirli, F., Caner, N., & Love, I. 2010. Quantum chemical studies of some rhodanine azosulpha drugs as corrosion inhibitors for mild steel in acidic medium. International Journal of Quantum Chemistry, 110(5), 1003–1018. https://doi.org/10.1002/qua.22249

Fiala, A., Boukhedena, W., Lemallem, S. E., Brahim Ladouani, H., & Allal, H. 2019. Inhibition of Carbon Steel Corrosion in HCl and H2SO4 Solutions by Ethyl 2-Cyano-2-(1,3-dithian-2-ylidene) Acetate. Journal of Bio- and Tribo-Corrosion, 5(2), 42. https://doi.org/10.1007/s40735-019-0237-5

Fukui, K. 1982. The Role of Frontier Orbitals in Chemical Reactions (Nobel Lecture). Angewandte Chemie International Edition in English, 21(11), 801–809. https://doi.org/10.1002/anie.198208013

Fukui, K., Yonezawa, T., & Shingu, H. 1952. A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons. The Journal of Chemical Physics, 20(4), 722–725. https://doi.org/10.1063/1.1700523

Khalil, S., Al-Mazaideh, G., & Ali, N. 2016. DFT Calculations on Corrosion Inhibition of Aluminum by Some Carbohydrates. International Journal of Biochemistry Research & Review, 14(2), 1–7. https://doi.org/10.9734/IJBCRR/2016/29288

Megahed, M., Abdel Bar, M., Abouelez, E. said, & El-Shamy, A. 2021. Polyamide Coating as a Potential Protective Layer Against Corrosion of Iron Artifacts. Egyptian Journal of Chemistry, 0(0), 0–0. https://doi.org/10.21608/ejchem.2021.70550.3555

Saha, S. Kr., Murmu, M., Murmu, N. C., Obot, I. B., & Banerjee, P. 2018. Molecular level insights for the corrosion inhibition effectiveness of three amine derivatives on the carbon steel surface in the adverse medium: A combined density functional theory and molecular dynamics simulation study. Surfaces and Interfaces, 10, 65–73. https://doi.org/10.1016/j.surfin.2017.11.007

Shahraki, M., Dehdab, M., & Elmi, S. 2016. Theoretical studies on the corrosion inhibition performance of three amine derivatives on carbon steel: Molecular dynamics simulation and density functional theory approaches. Journal of the Taiwan Institute of Chemical Engineers, 62, 313–321. https://doi.org/10.1016/j.jtice.2016.02.010

Wazzan, N. A. 2015. DFT calculations of thiosemicarbazide, arylisothiocynates, and 1-aryl-2,5-dithiohydrazodicarbonamides as corrosion inhibitors of copper in an aqueous chloride solution. Journal of Industrial and Engineering Chemistry, 26, 291–308. https://doi.org/10.1016/j.jiec.2014.11.043

Yadav, M., Kumar, S., Bahadur, I., & Ramjugernath, D. 2014. Corrosion Inhibitive Effect of Synthesized Thiourea Derivatives on Mild Steel in a 15% HCl Solution. In Int. J. Electrochem. Sci (Vol. 9). www.electrochemsci.org

Published
2023-06-30
How to Cite
Ariefin, M., & Pasaribu, M. H. (2023). Theoritical Studies of Corossion Inhibition of Coumarin and Coumarin Derivative on Iron by Density Functional Theory Approaches. Al-Kimia, 11(1). https://doi.org/10.24252/al-kimia.v11i1.38217
Issue
Vol. 11 No. 1 (2023): JUNE
Section
Literature Studies

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