Theoretical Studies of 4,5-Diphenyl Imidazole Derivatives as Corrosion Inhibitors for Iron Protection by Density Functional Theory (DFT)
Keywords:
4,5-diphenyl imidazole derivatives, Corrosion inhibitor, DFT method, Iron
Abstract
Corrosion is a severe problem in the petroleum industry. The use of corrosion inhibitors is an effort to reduce the corrosion rate on metal materials. This study used the computational chemistry approach to investigate the corrosion inhibition performances of 4,5-diphenyl imidazole and its derivatives with additional substituents, for instance, electron acceptors and electron donors. Geometry optimizations and calculations of molecular frontier orbital energies were conducted using density functional theory (DFT) in the aqueous phase. These frontier orbital energy values were used to determine other reactivity and stability parameters, such as band gap energy, electron affinity, ionization potential, chemical hardness, chemical softness, number of electron transfers, chemical potential, nucleophilicity, electrophilicity, electronegativity, back donation energy, and interaction energy. Electrostatic potential, Mulliken atomic charge, and theoretical inhibition efficiency of 4,5-diphenyl imidazole derivatives were also determined. Generally, the presence of electron donor substituents theoretically increases corrosion inhibitors. The 4,5-diphenyl imidazole with –NH2 substituent is a better derivative than others based on several reactivity and stability parameters due to adding adsorption centers. Therefore, it can increase the performance of 4,5-diphenyl imidazole as a corrosion inhibitor. The adsorption behaviors of 4,5-diphenyl imidazole and its derivatives on Fe(100) surfaces were investigated using molecular dynamics simulation. The binding energies of three types of inhibitors on the Fe surface of studied inhibitors followed the order: D–NH2 > 4,5-diphenyl imidazole (D) > D–NO2. This ranking obtained is consistent with the theoretical inhibition efficiency.
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References
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Baari, M. J., & Sabandar, C. W. 2021. A Review on Expired Drug-Based Corrosion Inhibitors: Chemical Composition, Structural Effects, Inhibition Mechanism, Current Challenges, and Future Prospects. Indonesian Journal of Chemistry, 21(5), 1316. https://doi.org/10.22146/ijc.64048.
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Madkour, L. H., & Elroby, S. K. 2015. Inhibitive properties, thermodynamic, kinetics and quantum chemical calculations of polydentate Schiff base compounds as corrosion inhibitors for iron in acidic and alkaline media. International Journal of Industrial Chemistry, 6(3), 165–184. https://doi.org/10.1007/s40090-015-0039-7.
Madkour, L. H., & Elshamy, I. H. 2016. Experimental and computational studies on the inhibition performances of benzimidazole and its derivatives for the corrosion of copper in nitric acid. International Journal of Industrial Chemistry, 7(2), 195–221. https://doi.org/10.1007/s40090-015-0070-8.
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Obayes, H. R., Alwan, G. H., Alobaidy, A. H. M. J., Al-Amiery, A. A., Kadhum, A. A. H., & Mohamad, A. B. 2014. Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors. Chemistry Central Journal, 8(1), 21. https://doi.org/10.1186/1752-153X-8-21.
Obot, I. B., Kaya, S., Kaya, C., & Tüzün, B. 2016. Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion. Physica E: Low-Dimensional Systems and Nanostructures, 80, 82–90. https://doi.org/10.1016/j.physe.2016.01.024
Ouakki, M., Galai, M., Rbaa, M., Abousalem, A. S., Lakhrissi, B., Rifi, E. H., & Cherkaoui, M. 2019. Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium. Heliyon, 5(11), e02759. https://doi.org/10.1016/j.heliyon.2019.e02759.
Oyeneyin, O. E., Ojo, N. D., Ipinloju, N., Agbaffa, E. B., & Emmanuel, A. V. 2022. Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation. Beni-Suef University Journal of Basic and Applied Sciences, 11(1), 132. https://doi.org/10.1186/s43088-022-00313-0.
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Rodríguez-Valdez, L. M., Martínez-Villafañe, A., & Glossman-Mitnik, D. (2005). CHIH-DFT theoretical study of isomeric thiatriazoles and their potential activity as corrosion inhibitors. Journal of Molecular Structure: THEOCHEM, 716(1–3), 61–65. https://doi.org/10.1016/j.theochem.2004.10.082.
Sanderson, R. T. 1954. Electronegativities in inorganic chemistry: (II). Journal of Chemical Education, 31(1), 2. https://doi.org/10.1021/ed031p2.
Srivastava, V., Haque, J., Verma, C., Singh, P., Lgaz, H., Salghi, R., & Quraishi, M. A. 2017. Amino acid based imidazolium zwitterions as novel and green corrosion inhibitors for mild steel: Experimental, DFT and MD studies. Journal of Molecular Liquids, 244, 340–352. https://doi.org/10.1016/j.molliq.2017.08.049.
Subekti, N., Soedarsono, J. W., Riastuti, R., & Sianipar, F. D. 2020. Development of environmentally friendly corrosion inhibitor from the extract of areca flower for mild steel in acidic media. Eastern-European Journal of Enterprise Technologies, 2(6–104), 34–45. https://doi.org/10.15587/1729-4061.2020.197875.
Tsuneda, T. 2014. Density Functional Theory in Quantum Chemistry. https://doi.org/10.1007/978-4-431-54825-6.
Wahyuningrum, D. 2008. Sintesis Senyawa Turunan Imidazol Dan Penentuan Aktivitas Inhibisi Korosinya Pada Permukaan Baja Karbon. Disertasi. Bandung.Institut Teknologi banding.
Wang, D., Li, Y., Chen, B., & Zhang, L. 2020. Novel surfactants as green corrosion inhibitors for mild steel in 15% HCl: Experimental and theoretical studies. Chemical Engineering Journal, 402, 126219. https://doi.org/10.1016/j.cej.2020.126219.
Wazzan, N. A. 2015. DFT calculations of thiosemicarbazide, aryl isothiocyanates, 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.
Wazzan, N. A., & Mahgoub, F. M. 2014. DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives. Open Journal of Physical Chemistry, 04(01), 6–14. https://doi.org/10.4236/ojpc.2014.41002.
Xiang, Y., Long, Z., Li, C., Huang, H., & He, X. 2017. Inhibition of N80 steel corrosion in impure supercritical CO2 and CO2-saturated aqueous phases by using imino inhibitors. International Journal of Greenhouse Gas Control, 63, 141–149. https://doi.org/10.1016/j.ijggc.2017.05.010.
Yang, W., & Parr, R. G. 1985. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences, 82(20), 6723–6726. https://doi.org/10.1073/pnas.82.20.6723.
Zarrouk, A., El Ouali, I., Bouachrine, M., Hammouti, B., Ramli, Y., Essassi, E. M., Salghi, R. 2013. Theoretical approach to the corrosion inhibition efficiency of some quinoxaline derivatives of steel in acid media using the DFT method. Research on Chemical Intermediates, 39(3), 1125–1133. https://doi.org/10.1007/s11164-012-0671-1
Zhurko, G. A. 2005. Chemcraft - graphical program for visualization of quantum chemistry computationstle. Retrieved from Ivanovo, Russia, 2005. Version 1.8, build 642 website: https://chemcraftprog.com
Zunita, M., Wahyuningrum, D., Buchari, Bundjali, B., Wenten, I. G., & Boopathy, R. 2020. Corrosion Inhibition Performances of Imidazole Derivatives-Based New Ionic Liquids on Carbon Steel in Brackish Water. Applied Sciences, 10(20), 7069. https://doi.org/10.3390/app10207069.
Allouche, A.-R. 2011. Gabedit—A graphical user interface for computational chemistry softwares. Journal of Computational Chemistry, 32(1), 174–182. https://doi.org/https://doi.org/10.1002/jcc.21600.
Ashassi-Sorkhabi, H., Shaabani, B., & Seifzadeh, D. 2005. Effect of some pyrimidinic Shciff bases on the corrosion of mild steel in hydrochloric acid solution. Electrochimica Acta, 50(16–17), 3446–3452. https://doi.org/10.1016/j.electacta.2004.12.019.
Baari, M. J. 2023. The oligosuccinimide and modified polysuccinimide as green corrosion and scale inhibitors. Chimica Techno Acta, 10(1), 1–19. https://doi.org/10.15826/chimtech.2023.10.1.12.
Baari, M. J., Bundjali, B., & Wahyuningrum, D. 2021. Performance of N,O-Carboxymethyl Chitosan as Corrosion and Scale Inhibitors in CO2 Saturated Brine Solution. Indonesian Journal of Chemistry, 21(4), 954. https://doi.org/10.22146/ijc.64255.
Baari, M. J., & Sabandar, C. W. 2021. A Review on Expired Drug-Based Corrosion Inhibitors: Chemical Composition, Structural Effects, Inhibition Mechanism, Current Challenges, and Future Prospects. Indonesian Journal of Chemistry, 21(5), 1316. https://doi.org/10.22146/ijc.64048.
Bendjeddou, A., Abbaz, T., Gouasmia, A., & Villemin, D. 2016. Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations. International Research Journal of Pure and Applied Chemistry, 12(1), 1–9. https://doi.org/10.9734/IRJPAC/2016/27066.
Chaussemier, M., Pourmohtasham, E., Gelus, D., Pécoul, N., Perrot, H., Lédion, J., Horner, O. 2015. State of art of natural inhibitors of calcium carbonate scaling. A review article. Desalination, 356, 47–55. https://doi.org/10.1016/j.desal.2014.10.014
Elyoussfi, A., Daoudi, W., Salhi, A., Azghay, I., Ahari, M., Amhamdi, H., El Aatiaoui, A. 2023. Study of the effect nitro and hydroxyl substituents of two imidazopyridines derivatives on inhibitory efficacy: combining theoretical and experimental study (part A). Journal of Applied Electrochemistry, 53(11), 2169–2184. https://doi.org/10.1007/s10800-023-01917-9.
Ghanbari, A., Attar, M. M., & Mahdavian, M. 2010. Corrosion inhibition performance of three imidazole derivatives on mild steel in 1M phosphoric acid. Materials Chemistry and Physics, 124(2–3), 1205–1209. https://doi.org/10.1016/j.matchemphys.2010.08.058.
Guo, L., Ren, X., Zhou, Y., Xu, S., Gong, Y., & Zhang, S. 2017. Theoretical evaluation of the corrosion inhibition performance of 1,3-thiazole and its amino derivatives. Arabian Journal of Chemistry, 10(1), 121–130. https://doi.org/10.1016/j.arabjc.2015.01.005.
Hanwell, M. D., Curtis, D. E., Lonie, D. C., Vandermeersch, T., Zurek, E., & Hutchison, G. R. 2012. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. Journal of Cheminformatics, 4(1), 17. https://doi.org/10.1186/1758-2946-4-17.
Ismail, A., Irshad, H. M., Zeino, A., & Toor, I. H. 2019. Electrochemical Corrosion Performance of Aromatic Functionalized Imidazole Inhibitor Under Hydrodynamic Conditions on API X65 Carbon Steel in 1 M HCl Solution. Arabian Journal for Science and Engineering, 44(6), 5877–5888. https://doi.org/10.1007/s13369-019-03745-6.
Kaya, S., Guo, L., Kaya, C., Tüzün, B., Obot, I. B., Touir, R., & Islam, N. 2016. Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron. Journal of the Taiwan Institute of Chemical Engineers, 65, 522–529. https://doi.org/10.1016/j.jtice.2016.05.034.
Knizia, G. 2013. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. Journal of Chemical Theory and Computation, 9(11), 4834–4843. https://doi.org/10.1021/ct400687b.
Lv, J., Fu, L., Zeng, B., Tang, M., & Li, J. 2019. Synthesis and Acidizing Corrosion Inhibition Performance of N-Doped Carbon Quantum Dots. Russian Journal of Applied Chemistry, 92(6), 848–856. https://doi.org/10.1134/S1070427219060168.
Madkour, L. H., & Elroby, S. K. 2015. Inhibitive properties, thermodynamic, kinetics and quantum chemical calculations of polydentate Schiff base compounds as corrosion inhibitors for iron in acidic and alkaline media. International Journal of Industrial Chemistry, 6(3), 165–184. https://doi.org/10.1007/s40090-015-0039-7.
Madkour, L. H., & Elshamy, I. H. 2016. Experimental and computational studies on the inhibition performances of benzimidazole and its derivatives for the corrosion of copper in nitric acid. International Journal of Industrial Chemistry, 7(2), 195–221. https://doi.org/10.1007/s40090-015-0070-8.
Martinović, I., Pilić, Z., Zlatić, G., Barišić, M., & Čelan, S. 2021. Corrosion Inhibition of Aluminium by Alchemilla vulgaris L. Extract in 3 % NaCl Solution. Croatica Chemica Acta, 94(2), 103–109. https://doi.org/10.5562/cca3858.
Marušić, K., Otmačić Ćurković, H., Supnišek Lisac, E., & Takenouti, H. 2018. Two Imidazole Based Corrosion Inhibitors for Protection of Bronze from Urban Atmospheres. Croatica Chemica Acta, 91(4), 435–446. https://doi.org/10.5562/cca3440.
Mi, H., Xiao, G., & Chen, X. 2015. Theoretical evaluation of corrosion inhibition performance of three antipyrine compounds. Computational and Theoretical Chemistry, 1072, 7–14. https://doi.org/https://doi.org/10.1016/j.comptc.2015.08.023
Mustafa, D., & Mamand, D. 2019. Theoretical Calculations and Spectroscopic Analysis of Gaussian Computational Examination-NMR, FTIR, UV-Visible, MEP on 2,4,6-Nitrophenol.
Neese, F. (2022). Software update: The ORCA program system—Version 5.0. WIREs Computational Molecular Science, 12(5), e1606. https://doi.org/10.1002/wcms.1606.
Neese, F., Wennmohs, F., Ganyushin, D., Garcia, M., Guo, Y., Hansen, A., Huntington, L. 2022. Orca 5.0.3.
Obayes, H. R., Alwan, G. H., Alobaidy, A. H. M. J., Al-Amiery, A. A., Kadhum, A. A. H., & Mohamad, A. B. 2014. Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors. Chemistry Central Journal, 8(1), 21. https://doi.org/10.1186/1752-153X-8-21.
Obot, I. B., Kaya, S., Kaya, C., & Tüzün, B. 2016. Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion. Physica E: Low-Dimensional Systems and Nanostructures, 80, 82–90. https://doi.org/10.1016/j.physe.2016.01.024
Ouakki, M., Galai, M., Rbaa, M., Abousalem, A. S., Lakhrissi, B., Rifi, E. H., & Cherkaoui, M. 2019. Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium. Heliyon, 5(11), e02759. https://doi.org/10.1016/j.heliyon.2019.e02759.
Oyeneyin, O. E., Ojo, N. D., Ipinloju, N., Agbaffa, E. B., & Emmanuel, A. V. 2022. Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation. Beni-Suef University Journal of Basic and Applied Sciences, 11(1), 132. https://doi.org/10.1186/s43088-022-00313-0.
Qiang, Y., Zhang, S., Yan, S., Zou, X., & Chen, S. 2017. Three indazole derivatives as corrosion inhibitors of copper in a neutral chloride solution. Corrosion Science, 126, 295–304. https://doi.org/10.1016/j.corsci.2017.07.012.
Quy Huong, D., Duong, T., & Nam, P. C. 2019. Effect of the Structure and Temperature on Corrosion Inhibition of Thiourea Derivatives in 1.0 M HCl Solution. ACS Omega, 4(11), 14478–14489. https://doi.org/10.1021/acsomega.9b01599.
Revie, R. W., & Uhlig, H. H. 2008. Definition and Importance of Corrosion. In Corrosion and Corrosion Control (pp. 1–8). Hoboken, NJ, USA: John Wiley & Sons, Inc. https://doi.org/10.1002/9780470277270.ch1.
Rodríguez-Valdez, L. M., Martínez-Villafañe, A., & Glossman-Mitnik, D. (2005). CHIH-DFT theoretical study of isomeric thiatriazoles and their potential activity as corrosion inhibitors. Journal of Molecular Structure: THEOCHEM, 716(1–3), 61–65. https://doi.org/10.1016/j.theochem.2004.10.082.
Sanderson, R. T. 1954. Electronegativities in inorganic chemistry: (II). Journal of Chemical Education, 31(1), 2. https://doi.org/10.1021/ed031p2.
Srivastava, V., Haque, J., Verma, C., Singh, P., Lgaz, H., Salghi, R., & Quraishi, M. A. 2017. Amino acid based imidazolium zwitterions as novel and green corrosion inhibitors for mild steel: Experimental, DFT and MD studies. Journal of Molecular Liquids, 244, 340–352. https://doi.org/10.1016/j.molliq.2017.08.049.
Subekti, N., Soedarsono, J. W., Riastuti, R., & Sianipar, F. D. 2020. Development of environmentally friendly corrosion inhibitor from the extract of areca flower for mild steel in acidic media. Eastern-European Journal of Enterprise Technologies, 2(6–104), 34–45. https://doi.org/10.15587/1729-4061.2020.197875.
Tsuneda, T. 2014. Density Functional Theory in Quantum Chemistry. https://doi.org/10.1007/978-4-431-54825-6.
Wahyuningrum, D. 2008. Sintesis Senyawa Turunan Imidazol Dan Penentuan Aktivitas Inhibisi Korosinya Pada Permukaan Baja Karbon. Disertasi. Bandung.Institut Teknologi banding.
Wang, D., Li, Y., Chen, B., & Zhang, L. 2020. Novel surfactants as green corrosion inhibitors for mild steel in 15% HCl: Experimental and theoretical studies. Chemical Engineering Journal, 402, 126219. https://doi.org/10.1016/j.cej.2020.126219.
Wazzan, N. A. 2015. DFT calculations of thiosemicarbazide, aryl isothiocyanates, 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.
Wazzan, N. A., & Mahgoub, F. M. 2014. DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives. Open Journal of Physical Chemistry, 04(01), 6–14. https://doi.org/10.4236/ojpc.2014.41002.
Xiang, Y., Long, Z., Li, C., Huang, H., & He, X. 2017. Inhibition of N80 steel corrosion in impure supercritical CO2 and CO2-saturated aqueous phases by using imino inhibitors. International Journal of Greenhouse Gas Control, 63, 141–149. https://doi.org/10.1016/j.ijggc.2017.05.010.
Yang, W., & Parr, R. G. 1985. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences, 82(20), 6723–6726. https://doi.org/10.1073/pnas.82.20.6723.
Zarrouk, A., El Ouali, I., Bouachrine, M., Hammouti, B., Ramli, Y., Essassi, E. M., Salghi, R. 2013. Theoretical approach to the corrosion inhibition efficiency of some quinoxaline derivatives of steel in acid media using the DFT method. Research on Chemical Intermediates, 39(3), 1125–1133. https://doi.org/10.1007/s11164-012-0671-1
Zhurko, G. A. 2005. Chemcraft - graphical program for visualization of quantum chemistry computationstle. Retrieved from Ivanovo, Russia, 2005. Version 1.8, build 642 website: https://chemcraftprog.com
Zunita, M., Wahyuningrum, D., Buchari, Bundjali, B., Wenten, I. G., & Boopathy, R. 2020. Corrosion Inhibition Performances of Imidazole Derivatives-Based New Ionic Liquids on Carbon Steel in Brackish Water. Applied Sciences, 10(20), 7069. https://doi.org/10.3390/app10207069.
Published
2024-06-30
How to Cite
Baari, M. J., Alif, A., Kurniawan, M. A. S., & Finarisnawati, F. (2024). Theoretical Studies of 4,5-Diphenyl Imidazole Derivatives as Corrosion Inhibitors for Iron Protection by Density Functional Theory (DFT). Al-Kimia, 12(1). https://doi.org/10.24252/al-kimia.v12i1.43475
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3)Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).
