Studi Komputasi Daidzein, Galangin, Genistein, Naringenin sebagai Inhibitor Korosi Besi dengan Metode DFT dan Membandingkannya dengan Luteolin
DOI:
https://doi.org/10.25077/jku.11.1.12-18.2022Keywords:
Corrosion inhibition; Organic inhibitor; DFTAbstract
Corrosion inhibitors of daidzein, galangin, genistein, naringenin and luteolin compounds have been studied using the Density Functional Theory (DFT) method with the basis set B3LYP/6-31G using the Gaussian program. To prevent corrosion, organic inhibitors are needed which are safe for the environment. Therefore, researchers are looking for other organic inhibitors that have the potential to prevent corrosion. The calculated quantum chemical parameters are EHOMO, ELUMO, gap energy (∆E), ionization potential (I), electron affinity (A), electronegativity (X), hardness (ɳ), softness (σ), electrophilicity (ω), nucleophilicity (ε), mulliken charge density, back-donation energy (Eb-d), electron transfer (∆N), adsorption energy (Eads), and bond energy (Ebinding). Theoretical calculations show that naringenin is a good inhibitor compared to other compounds so that it can be used as an alternative organic inhibitor to replace luteolin. In this research, naringenin is a compound that has the potential as an inhibitor as seen from the structure and parameter calculations that have been carried out, so that naringenin can be used as an organic inhibitor to replace luteolin. The theoretical order of increasing inhibition is naringenin > genistein > galangin > daidzein. This theoretical study will greatly contribute to the experimental research of organic inhibitors because the theoretical increase in inhibition is already known.
References
Belghiti, M. E.: Applied Surface Science Computational Simulation and Statistical Analysis on the Relationship between Corrosion Inhibition Efficiency and Molecular Structure of Some Hydrazine Derivatives in Phosphoric Acid on Mild Steel Surface. Applied Surface Science 2019, 491, 707-722.
Guo, L.; Safi, ZS.; Kaya, S.; Shi, W.; Tüzün, B.; Altunay, N.; Kaya, C.: Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron. A Computational Study 2018, 6, 155.
Bagga, M. K.; Gadi, R.; Yadav, O. S.; Kumar, R.; Chopra, R.; Singh, G.: Investigation of Phytochemical Components and Corrosion Inhibition Property of Ficus Racemosa Stem Extract on Mild Steel in H2SO4 Medium. Journal of Environmental Chemical Engineering 2016, 4, 699-707.
Phuonga, N. V.; Park, M. S.; Yima, C. D.; You, B. S.; Moon, S.: Corrosion Protection Utilizing Ag Layer on Cu Coated AZ31 Mg Alloy. Corrosion Science 2018.
Huong, D. G.; Duong, T.; Nam, P. C.: Effect of the Structure and Temperature on Corrosion Inhibition of Thiourea Derivatives in 1,0 M HCL Solution. Corrosion Science 2019.
Nurudeen; Odewunmia; Umorena, S. A.; Gasema, Z. M.; Ganiyub, S. A.; Muhammad, G.: L-Citrulline: An Active Corrosion Inhibitor Component of Watermelon Rind Extract for Mild Steel in HCl Medium. Journal of the Taiwan Institute of Chemical Engineers 2015, 1-9.
Kamal, C.; Sethuraman, M. G.: Spirulina Platensis - A Novel Green Inhibitor for Acid Corrosion of Mild Steel. Arabian Journal of Chemistry 2012, 5, 155-161.
Obi-Egbedi, N. O.; Obot, I. B.; Umoren, S.; Ebenso, E.: Computational Simulation and Statistical Analysis on the Relationship between Corrosion Inhibition Effisiency and Molecular Structure of Some Phenanthroline Derivatives On. International Journal of Electrochemical Science 2011, 6, 5649–5675.
Mehmeti, V. V.; Berisha, A. R.: Corrosion Study of Mild Steel in Aqueous Sulfuric Acid Solution Using and 2-Mercaptonicotinic Acid-An Experimental and Theoretical Study. Fronetiers in Chemistry 2017, 5, 1–12.
Amoko, J.; Akinyele, O.; Dare, S.; Oyeneyin, O. E.: Synthesis Characterization and Computational Studies on the Corrosion Inhibitive Potentials of (e)-3-(2-p-Tolyldiazenyl) -1-Nitrosonaphthalen-2-Ol. Leonardo Journal of Sciences 2019, 29-48.
Zarrok, H.; Assouag, M.; Zarrouk, A.; Oudda, H.; Hallaoui, A.; Touzani, R.; Allali, M.; Hammouti, B.; El Hezzat, M.; Bouachrine, M.: Guantum Chemical Study on the Corrosion Inhibition of Some Bipyrazoles. Research Journal of Pharmaceutical, Biological and Chemical Sciences 2015, 6, 1853–1860.
Ramadhani, F; Emriadi; Syukri.: Theoretical Study of Xanthone Derivative Corrosion Inhibitors Using Density Functional Theory (DFT). Jurnal Kimia Valensi 2020, 6, 97–105.
Obayes, H. R.; Alwan, G. H.; Hameed, A.; Alobaidy, M. J.; Al-Amiery, A. A; Kadhum, A. A. H.: Guantum Chemical Assessment of Benzimidazole Derivatives as Corrosion Inhibitors. Chemical Central Journal 2014, 8, 2–9.
Anadebe, V. C.; Onukwuli, O. D.; Omotioma, M.; Okafor, N.A.: Experimental, Theoretical Modeling and Optimization of Inhibition Efficiency of Pigeon Pea Leaf Extract as Anti-Corrosion Agent of Mild Steel in Acid Environment. Materials Chemistry and Physics 2019, 233, 120–132.
Ikpi, M. E.; Abeng, F. E.: Theoretical Study on the Corrosion Inhibitor Potential of Moxifloxacin for API 5L X-52 Steel in Acidic Environment. IOP Conference Series: Earth and Environmental Science 2018, 173, 1-7.
Guo, L. A; Zaki Safi; Savas Kaya; Wei Shi; Burak Tuzun; Nail Altunay; Cemai Kaya. Anti corrosive of some tiophene derivatives againts the corrosion of iron : A Computational study. Frontiers in Chemistry 2017, 6, 155
Khaled, K. F.; Amin, M. A.: Computational and Electrochemical Investigation for Corrosion Inhibition of Nickel in Molar Nitric Acid by Piperidines. Journal Application of Electrochemistry 2008, 38, 1609-1629.
Wulandari, Annisa.; Afrizal.; Emriadi.; Imelda.; E. Mai.: Studi Komputasi Terhadap Struktur, Sifat Antioksidan, Toksisitas dan Skor Obat dari Scopoletin dan Turunannya. Chempublish Journal, 2020, 5, 1, 77-92.
Obot, I. B.; Macdonald, D. D.; Gasem, Z. M.: Density Functional Theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview. Corrosion Science 2015,99, 1-30.
Udowo, V. M.: Computational Studies of the Corrosion Inhibition Potentials of Quercetin and Coumarin. Arc Org Inorg Chem 2018, 2, 2.
Khaled, K. F.: Molecular Simulation, Quantum Chemical Calculations and Electrochemical Studies for Inhibition of Mild Steel by Triazoles. Electrochimica Acta 2008, 53, 3484–3492.
Obot, I.B.; Obi-Egbedi, N.O.: Anti-Corrosive Properties of Xanthone on Mild Steel Corrosion in Sulphuric Acid: Experimental and Theoretical Investigations. Current Applied Physics, 2011, 11, 382-392.
Xia, Shuwei.; Qiu, Meng.; Yu, Liangmin.; Liu, Fuguo.; Zhao, Haizhou.: Molecular Dynamics and Density Functional Theory Study on Relationship Between Structure of Imidazoline Derivatives and Inhibition Performance. Corrosion Science, 2008, 50, 2021–2029.
Alibakhshi, E.; Ramezanzadeh, M.; Bahlakeh, G.; Ramezanzadeh, B.; Mahdavian, M.; Motamedi, M.: Glycyrrhiza glabra leaves extract as a green corrosion inhibitor for mild steel in 1 M hydrochloric acid solution : Experimental, molecular dynamics, Monte Carlo and Guantum mechanics study. Journal of Molecular Liquids 2018, 255, 185-198.
Marni, Lidia Gusfi.; Emriadi.; Syukri.; Imelda.: Study on corrosion inhibition of khellin and visnagin compounds in iron using DFT (density functional theory) method. Jurnal Litbang Industri 2019, 2, 9, 111 – 118.
Hadisaputra, S.; Purwoko, A. A.; Wajdi, F.; Sumarlan, I.; Hamdiani, S.: Theoretical Study of the Substituent Effect on Corrosion Inhibition Performance of Benzimidazole and its Derivatives. Int. J. Corros 2019, 8, 673–688.
Şahin, M., Gece, G., Karcı, F., and Bilgiç, S. Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium. Journal of Applied Electrochemistry 2008, 38, 809–815.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Jurnal Kimia Unand
This work is licensed under a Creative Commons Attribution 4.0 International License.
Please find the rights and licenses in Jurnal Kimia Unand (J. Kim. Unand). Authors who publish with J. Kim. Unand agree to the following policies. No specific document sign-off is required.
1. License
The use of the article will be governed by the Creative Commons Attribution license as currently displayed on Creative Commons Attribution 4.0 International License.Â
2. Author(s)' Warranties
The author warrants that the article is original, written by the stated author(s), has not been published before, contains no unlawful statements, does not infringe the rights of others, is subject to copyright that is vested exclusively in the author and free of any third party rights, and that any necessary written permissions to quote from other sources have been obtained by the author(s).
3. User Rights
Under the Creative Commons license, the journal permits users to copy, distribute, and display the material. Users will also need to attribute authors and J. Kim. Unand on distributing works in the journal and other media of publications.
4. Rights of Authors
Authors retain all their rights to the published works, such as (but not limited to) the following rights;
- Copyright and other proprietary rights relating to the article, such as patent rights,
- The right to use the substance of the article in own future works, including lectures and books,
- The right to reproduce the article for own purposes,
- The right to self-archive the article,
- The right to enter into separate, additional contractual arrangements for the non-exclusive distribution of the article's published version (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
5. Co-Authorship
Suppose more than one author jointly prepared the article. In that case, any author submitting the manuscript warrants that he/she has been authorized by all co-authors to be agreed on this copyright and license notice (agreement) on their behalf; and agrees to inform his/her co-authors of the terms of this policy. J. Kim. Unand will not be held liable for anything arising due to the author(s) internal dispute. J. Kim. Unand will only communicate with the corresponding author.
6. Royalties
By submitting the articles, the authors agreed that no fees are payable from J. Kim. Unand.
7. Privacy Statement
The names and email addresses entered in this journal site will be used exclusively for the stated purposes of this journal and will not be made available for any other purpose or to any other party.
However, due to the advancement and availability of hacking and data mining techniques found over the Internet, J. Kim. Unand cannot guarantee that other parties will not mine our users' email addresses in any possible ways found over the Internet.
8. Miscellaneous
J. Kim. Unand will publish the article (or have it published) in the journal if the article’s editorial process is completed and J. Kim. Unand has become obligated to have the article published. The author acknowledges that the article may be published so that it will be publicly accessible, and such access will be free of charge for the readers.