Computational Studies on the Corrosion Inhibition of Mild Steel Using Pyrimidine Derivatives

Iorhuna, Fater; Ayuba, Muhammad Abdullahi; Muhammad, Abdulfatah Shehu

doi:10.48309/ajcb.2023.398019.1173

Document Type : Original Research Article

Authors

Department of Pure and Industrial Chemistry, Faculty of Physical Sciences, Bayero University Kano, Nigeria

https://doi.org/10.48309/ajcb.2023.398019.1173

Abstract

Quantum chemical parameters and molecular dynamic simulation studies were used to evaluate the corrosion inhibition of mild steel using pyrimidine derivatives (5-Phenoxy-6-phenyl-4-p-tolyl-1H-pyrimidin-2-one (PMO), 5-(7-Oxa-bicyclo[4.1.0]hepta-1(6),2,4-trien-2-yloxy)-pyrimidine-2,4-diamine (PMA), and 5-Phenoxy-6-phenyl-4-p-tolyl-1H-pyrimidine-2-thione (PMS)) as inhibitors. The pyrimidine derivatives were geometrically optimized using DFT with a restricted spin polarization, DNP basis set, and a local density function B3LYP. According to the local or global reactivity parameters investigated, including the energy gap (ΔE), dipole moment (μ), electronegativity (χ), global hardness (η), global electrophilicity index (ω), nucleophilicity (ε), energy of back donation (ΔE_b-d), and fraction of electron transfer (ΔN) between the inhibitor molecule and the iron surface, PMS is relatively a better inhibitor on Fe(111) surface than other inhibitors studied. This is demonstrated by its higher nucleophilicity. According to the evaluated Fukui indices, the interaction point between molecules and Fe(111) surface involve heteroatoms of sulphur, oxygen, and nitrogen that donate electrons which are wholly nucleophilic in nature. The nature and strength of the compounds' adsorption on the Fe(111) surface was described by quenched molecular dynamics simulations in the following order: PMS>PMO>PMA. There is relatively a weak interaction for the studied molecules with the Fe(111) surface, according to the measured molecular bond lengths and angles before and after adsorption and as well as the calculated adsorption/binding energies. It is suggested that physical adsorption mechanism can be used to describe the nature of the interaction of the pyrimidine derivative molecules with the Fe (111) surface.

Graphical Abstract

Keywords

Main Subjects

Chemistry (Analytical, Organic, Inorganic and Physical Chemistry)

Full Text

References

[1] H. A. Al Mashhadani and K. A. Saleh, Electrochemical Deposition of Hydroxyapatite Co-Substituted By Sr/Mg Coating on Ti-6Al-4V ELI Dental Alloy Post-MAO as Anti-Corrosion”, Iraqi Journal of Science, 61,(2020) 2751–2761.

[2] L. Afandiyeva, V. Abbasov, L. Aliyeva, S. Ahmadbayova, E. Azizbeyli, and HM. El-Lateef Ahmed, Investigation of organic complexes of imidazolines based on synthetic oxy-and petroleum acids as corrosion inhibitors, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 37(2018) 73-90.

[3] H. Jafari, F. Mohsenifar, and K. Sayin, Effect of alkyl chain length on adsorption behavior and corrosion inhibition of imidazoline inhibitors, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 37, (2018) 85-103. https://doi.org/10.30492/ijcce.2018.29779.

[4] S. Elmi, MM. Foroughi, M. Dehdab, and M. Shahidi-Zandi, “Computational evaluation of corrosion inhibition of four quinoline derivatives on carbon steel in aqueous phase”, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 38, (2019) 185-200.

[5] BN. Noorollahy, HR. Hafizi-Atabak, F. Atabaki, M. Radvar, and S. Jahangiri, “Electrochemical measurements for the corrosion inhibition of mild steel in 0.5M HCl using poly (epichlorohydrin) derivatives”, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 39 (2020) 113-25.

[6] LT. Popoola, TA. Aderibigbe, and MA. Lala, “Mild steel corrosion inhibition in hydrochloric acid using cocoa pod husk-ficus exasperata: extract preparation optimization and characterization” Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 41(2022) 482-92.

[7] R. M. Kubba and N. M. Al-Joborry, Theoretical study of a new oxazolidine -5- one derivative as a corrosion inhibitor for carbon steel surface, Iraqi Journal of Science, 62, (2021) 1396–1403.

[8] K. A. K. Al-Rudaini and K. A. S. Al-Saadie, Milk Thistle Leaves Aqueous Extract as a New Corrosion Inhibitor for Aluminum Alloys in Alkaline Medium”, Iraqi Journal of Science, 62 (2021)363–372.

[9] M. A. Mohammed and R. M. Kubba, Experimental Evaluation for the Inhibition of Carbon Steel Corrosion in Salt and Acid Media by New Derivative of Quinolin-2-One, Iraqi Journal of Science, 61 (2020) 1861–1873.

[10] S. Mammeri, N. Chafai, H. Harkat, R. Kerkour, and S. Chafaa, Protection of steel against corrosion in acid medium using dihydropyrimidinone derivatives: experimental and DFT study, Iranian Journal of Science and Technology, Transactions A: Science, 45, (2021) 1607-19.

[11] TV. Kumar, J. Makangara, C. Laxmikanth, and NS. Babu, Computational studies for inhibitory action of 2-mercapto-1-methylimidazole tautomers on steel using of density functional theory method (DFT), International Journal of Computational and Theoretical Chemistry, 4 (2016)1-6.

[12] TO. Esan, OE. Oyeneyin, A. Deola, and NI. Olanipekun, Corrosion inhibitive potentials of some amino acid derivatives of 1, 4-naphthoquinone− DFT calculations, Advanced Journal of Chemistry-Section A, 5(2022) 263-270.

[13] R. M. Kubba, N. M. Al-Joborry, and N. J. Al-lami, Theoretical and Experimental Studies for Inhibition Potentials of Imidazolidine 4-One and Oxazolidine 5-One Derivatives for the Corrosion of Carbon Steel in Sea Water, Iraqi Journal of Science, vol. 61 (2020) 2776–2796.

[14] Z. Yavari, M. Darijani, and M. Dehdab, Comparative theoretical and experimental studies on corrosion inhibition of aluminum in acidic media by the antibiotics drugs, Iranian Journal of Science and Technology, Transactions A: Science, 42 (2018) 1957-67.

[15] N. M. Al-Joborry and R. M. Kubba, Theoretical and Experimental Study for Corrosion Inhibition of Carbon Steel in Salty and Acidic Media by A New Derivative of Imidazolidine 4-One, Iraqi Journal of Science, 61(2020) 1842–1860.

[16] S. John, J. Joy, M. Prajila, and A. Joseph, Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H, 3, 5‐di (methoxy)‐1, 2, 4‐triazole (ATD), BATD, and DBATD on copper metal in 1NH₂SO₄, Materials and Corrosion, 62 (2011) 1031-41.

[17] ME. Belghiti, S. Echihi, A. Dafali, Y. Karzazi, M. Bakasse, H. Elalaoui-Elabdallaoui, LO. Olasunkanmi, EE. Ebenso, and M. Tabyaoui, 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, 491 (2019) 707-22.

[18] M. M. Kadhim, L. A. A. Juber, and A. S. M. Al-Janabi, Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study”, Iraqi Journal of Science, 62 (2021) 3323–3335.

[19] D. Glossman-Mitnik, Computational study of the chemical reactivity properties of the rhodamine B molecule, international conference on computational science, ICCS, Procedia Computer Science, 18 (2013) 816 – 825.

[20] A. Nahlé, R. Salim, F. El Hajjaji, MR. Aouad, M. Messali, E. Ech-Chihbi, B. Hammouti, and M. Taleb, Novel triazole derivatives as ecological corrosion inhibitors for mild steel in 1.0 M HCl: experimental & theoretical approach, RSC advances, 11(2021) 4147-62.

[21] NO. Eddy, PO. Ameh, and NB. Essien, Experimental and computational chemistry studies on the inhibition of aluminium and mild steel in 0.1 M HCl by 3-nitrobenzoic acid, Journal of Taibah University for Science, 12 (2018) 545-56.

[22] L. Guo, M. Zhu, J. Chang, R. Thomas, R. Zhang, P. Wang, X. Zheng, Y. Lin, and R. Marzouki, Corrosion inhibition of N80 steel by newly synthesized imidazoline based ionic liquid in 15% HCl medium: experimental and theoretical investigations, Int. J. Electrochem. Sci., 16 (2021) 211139-2.

[23] H. Lgaz, S. Masroor, M. Chafiq, M. Damej, A. Brahmia, R. Salghi, M. Benmessaoud, IH. Ali, MM. Alghamdi, A. Chaouiki, and IM. Chung, Evaluation of 2-mercaptobenzimidazole derivatives as corrosion inhibitors for mild steel in hydrochloric acid, Metals, 10 (2020) 357-69.

[24] F. Iorhuna, NA Thomas, SM Lawal. Theoretical properties of Thiazepine and its derivatives on inhibition of Aluminium Al (110) surface. Alger. J. Eng. Technol., 8 (2023)43-51.

[25] G. Kılınççeker, M. Baş, F. Zarifi, and K. Sayın, Experimental and computational investigation for (E)-2-hydroxy-5-(2-benzylidene) aminobenzoic acid schiff base as a corrosion inhibitor for copper in acidic media, Iranian Journal of Science and Technology, Transactions A: Science, 45 (2021)515-27, 2021.

[26] T. A. Nyijime , H.F. Chahul, A. M. Ayuba, F. Iorhuna. Theoretical Investigations on Thiadiazole Derivatives as Corrosion Inhibitors on Mild Steel. Adv. J. Chem. A, 6(2023), 141-154.

[27] O. O Emmanuel, O. B. Samuel, O. F. Kolawole, A. D. Dada, A. E. Oluwafisayo, E. B. Chibuzo, I. Nureni, Experimental and Theoretical Study on the Corrosion Inhibitive Potentials of Schiff Base of Aniline and Salicyaldehyde on mild steel in 0.5M HCl, Ad. J. Chem. B, 2 (2020) 197-208

Advanced Journal of Chemistry, Section B: Natural Products and Medical Chemistry

Computational Studies on the Corrosion Inhibition of Mild Steel Using Pyrimidine Derivatives

Full Text

Full Text

References

References

Volume 5, Issue 3 - Serial Number 3
August 2023
Pages 244-260

Computational Studies on the Corrosion Inhibition of Mild Steel Using Pyrimidine Derivatives

Full Text

Full Text

References

References

Volume 5, Issue 3 - Serial Number 3August 2023Pages 244-260

Volume 5, Issue 3 - Serial Number 3
August 2023
Pages 244-260