Quantum Chemical Study of Some Basic Organic Compounds as the Corrosion Inhibitors

Year 2023, , 34 - 42, 21.06.2023

Lana Ahmed , Niyazi Bulut , Omer Kaygılı , Rebaz Omer

https://doi.org/10.54565/jphcfum.1263803

Cited By: 12

Abstract

The corrosion inhibitor activities of 10 molecules (Benzene (C1), Phenol (C2), Toluene (C3), Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7), Benzaldehyde (C8), Naphthalene (C9), and Anthracene (C10) were investigated using quantum mechanical methods. The energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest occupied molecular orbital (ELUMO), the energy bandgap (E = ELUMO - EHOMO), and the dipole moment (μ) were all estimated in this study. The parameters mentioned can provide information about the corrosion efficiency of organic compounds. In addition, the density functional theory (DFT) was used to determine the geometry of the molecules as well as the electronic properties of the compounds. Physical parameters such as chemical hardness (ɳ), softness (σ), and electronegativity (χ) were determined using B3LYP/6-31G (d, p). As well as the quantum chemistry properties like the fraction of electrons transported (ΔN) between the iron surface and the titled compounds have been calculated. This research also aimed to find which variables have a significant linear relationship with inhibitory performance. According to the results, the behavior of organic-based corrosion inhibitors is related to the effectiveness of good corrosion inhibitors and the quantum chemical parameters measured during this process. As a result, corrosion inhibitor behavior can be predicted without the need for an experiment.

Keywords

Basic Organic Compounds, DFT, Energy Bandgap, EMP, Corrosion Inhibitors.

Supporting Institution

Firat University and Koya university

Project Number

no.

References

• 1. L. AHMED and O. Rebaz, 1H-Pyrrole, Furan, and Thiophene Molecule Corrosion Inhibitor Behaviors. Journal of Physical Chemistry and Functional Materials, 2021. 4(2): p. 1-4.
• 2. M. Hegazy, et al., Synthesis, surface properties and inhibition behavior of novel cationic gemini surfactant for corrosion of carbon steel tubes in acidic solution. Journal of Molecular Liquids, 2015. 211: p. 126-134.
• 3. S. Deng and X. Li, Inhibition by Ginkgo leaves extract of the corrosion of steel in HCl and H2SO4 solutions. Corrosion Science, 2012. 55: p. 407-415.
• 4. N. Muthukumar, et al., 1-Aminoanthraquinone derivatives as a novel corrosion inhibitor for carbon steel API 5L-X60 in white petrol–water mixtures. Materials chemistry and physics, 2009. 115(1): p. 444-452.
• 5. R. Saratha and V. Vasudha, Inhibition of mild steel corrosion in 1N H2SO4 medium by acid extract of Nyctanthes arbortristis leaves. E-journal of Chemistry, 2009. 6(4): p. 1003-1008.
• 6. M. Al-Otaibi, et al., Corrosion inhibitory action of some plant extracts on the corrosion of mild steel in acidic media. Arabian Journal of Chemistry, 2014. 7(3): p. 340-346.
• 7. I. Obot, N. Obi-Egbedi, and S. Umoren, Antifungal drugs as corrosion inhibitors for aluminium in 0.1 M HCl. Corrosion Science, 2009. 51(8): p. 1868-1875.
• 8. A. Yıldırım and M. Çetin, Synthesis and evaluation of new long alkyl side chain acetamide, isoxazolidine and isoxazoline derivatives as corrosion inhibitors. Corrosion Science, 2008. 50(1): p. 155-165.
• 9. C. Hansson, L. Mammoliti, and B. Hope, Corrosion inhibitors in concrete—part I: the principles. Cement and concrete research, 1998. 28(12): p. 1775-1781.
• 10. A. Abdel-Gaber, et al., A natural extract as scale and corrosion inhibitor for steel surface in brine solution. Desalination, 2011. 278(1-3): p. 337-342.
• 11. M. Salasi, et al., The electrochemical behaviour of environment-friendly inhibitors of silicate and phosphonate in corrosion control of carbon steel in soft water media. Materials Chemistry and physics, 2007. 104(1): p. 183-190.
• 12. G. Blustein, et al., Zinc basic benzoate as eco-friendly steel corrosion inhibitor pigment for anticorrosive epoxy-coatings. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2006. 290(1-3): p. 7-18.
• 13. P. Bommersbach, et al., Formation and behaviour study of an environment-friendly corrosion inhibitor by electrochemical methods. Electrochimica Acta, 2005. 51(6): p. 1076-1084.
• 14. A. Lecante, et al., Anti-corrosive properties of S. tinctoria and G. ouregou alkaloid extracts on low carbon steel. Current Applied Physics, 2011. 11(3): p. 714-724.
• 15. I. Radojčić, et al., Natural honey and black radish juice as tin corrosion inhibitors. Corrosion Science, 2008. 50(5): p. 1498-1504.
• 16. R. Omar, P. Koparir, and M. Koparir, Synthesis of 1, 3-Thiazole derivatives. Indian Drugs, 2021. 1: p. 58.
• 17. S.M. Lashgari, et al., Synthesis of graphene oxide nanosheets decorated by nanoporous zeolite-imidazole (ZIF-67) based metal-organic framework with controlled-release corrosion inhibitor performance: Experimental and detailed DFT-D theoretical explorations. Journal of Hazardous Materials, 2021. 404: p. 124068.
• 18. A.K. Singh and M. Quraishi, The effect of some bis-thiadiazole derivatives on the corrosion of mild steel in hydrochloric acid. Corrosion Science, 2010. 52(4): p. 1373-1385.
• 19. A.Y. Musa, R.T. Jalgham, and A.B. Mohamad, Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl. Corrosion Science, 2012. 56: p. 176-183.
• 20. D.K. Yadav and M.A. Quraishi, Application of some condensed uracils as corrosion inhibitors for mild steel: gravimetric, electrochemical, surface morphological, UV–visible, and theoretical investigations. Industrial & engineering chemistry research, 2012. 51(46): p. 14966-14979.
• 21. M. Bobina, et al., Corrosion resistance of carbon steel in weak acid solutions in the presence of l-histidine as corrosion inhibitor. Corrosion Science, 2013. 69: p. 389-395.
• 22. H. El Sayed and S.A. Senior, QSAR of lauric hydrazide and its salts as corrosion inhibitors by using the quantum chemical and topological descriptors. Corrosion Science, 2011. 53(3): p. 1025-1034.
• 23. H. Zhao, et al., Quantitative structure–activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design. Corrosion Science, 2014. 83: p. 261-271.
• 24. O. Rebaz, et al., Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science, 2022: p. 1-1.
• 25. R.A. Omer, P. Koparir, and L.O. Ahmed, Characterization and Inhibitor Activity of Two Newly Synthesized Thiazole. Journal of Bio-and Tribo-Corrosion, 2022. 8(1): p. 1-12.
• 26. P. KOPARIR, et al., Synthesis, Characterization, and theoretical inhibitor study for (1E, 1'E)-2, 2'-thiobis (1-(3-mesityl-3-methylcyclobutyl) ethan-1-one) dioxime. El-Cezeri, 2020. 8(3): p. 1495-1510.
• 27. L. AHMED and O. Rebaz, Spectroscopic properties of Vitamin C: A theoretical work. Cumhuriyet Science Journal, 2020. 41(4): p. 916-928.
• 28. R.A. OMER, et al., Computational and spectroscopy study of melatonin. Indian Journal of Chemistry-Section B (IJC-B), 2021. 60(5): p. 732-741.
• 29. F. Bentiss, et al., On the relationship between corrosion inhibiting effect and molecular structure of 2, 5-bis (n-pyridyl)-1, 3, 4-thiadiazole derivatives in acidic media: Ac impedance and DFT studies. Corrosion Science, 2011. 53(1): p. 487-495.
• 30. I. Ahamad, R. Prasad, and M. Quraishi, Adsorption and inhibitive properties of some new Mannich bases of Isatin derivatives on corrosion of mild steel in acidic media. Corrosion Science, 2010. 52(4): p. 1472-1481.
• 31. I. Obot and Z. Gasem, Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives. Corrosion Science, 2014. 83: p. 359-366.
• 32. O. Rebaz, et al., Structure reactivity analysis for Phenylalanine and Tyrosine. Cumhuriyet Science Journal, 2021. 42(3): p. 576-585.
• 33. L. AHMED and O. Rebaz, The Role of the Various Solvent Polarities on Piperine Reactivity and Stability. Journal of Physical Chemistry and Functional Materials, 2021. 4(2): p. 10-16.
• 34. L.A. OMER and R.O. ANWER, Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09. Journal of Physical Chemistry and Functional Materials, 2020. 3(2): p. 48-58.
• 35. R.A. Omer, et al., Theoretical analysis of the reactivity of chloroquine and hydroxychloroquine. Indian Journal of Chemistry-Section A (IJCA), 2020. 59(12): p. 1828-1834.
• 36. O. Rebaz, et al., Computational determination the reactivity of salbutamol and propranolol drugs. Turkish Computational and Theoretical Chemistry, 2020. 4(2): p. 67-75.
• 37. L. AHMED and O. Rebaz, Computational Study on Paracetamol Drug. Journal of Physical Chemistry and Functional Materials, 2020. 3(1): p. 9-13.
• 38. L. AHMED and O. Rebaz, A theoretical study on Dopamine molecule. Journal of Physical Chemistry and Functional Materials, 2019. 2(2): p. 66-72.
• 39. R. Omer, et al., Synthesis, Characterization and DFT Study of 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazol-3-yl) thio) ethan-1-one. Protection of Metals and Physical Chemistry of Surfaces, 2022: p. 1-13.
• 40. A.D. Becke, Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing. The Journal of chemical physics, 1996. 104(3): p. 1040-1046.
• 41. O. Rebaz, et al., Structural Analysis of Epinephrine by Combination of Density Functional Theory and Hartree-Fock Methods. El-Cezeri, 2022. 9(2): p. 760-776.
• 42. M. Beytur, et al., Synthesis, characterization and theoretical determination of corrosion inhibitor activities of some new 4, 5-dihydro-1H-1, 2, 4-Triazol-5-one derivatives. Heliyon, 2019. 5(6): p. e01809.
• 43. P. Koparir, et al., Synthesis, Characterization and Computational Analysis of Thiophene-2, 5-Diylbis ((3-Mesityl-3-Methylcyclobutyl) Methanone). Polycyclic Aromatic Compounds, 2022: p. 1-19.
• 44. O. Rebaz, et al., Impact of Solvent Polarity on the molecular properties of Dimetridazole. El-Cezeri, 2022. 9(2): p. 740-747.
• 45. T. Koopmans, Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms. physica, 1934. 1(1-6): p. 104-113.
• 46. B.N. Plakhutin and E.R. Davidson, Koopmans’ theorem in the restricted open-shell Hartree− Fock Method. 1. A variational approach. The Journal of Physical Chemistry A, 2009. 113(45): p. 12386-12395.
• 47. P. Koparir, et al., Theoretical determination of corrosion inhibitor activities of 4-allyl-5-(pyridin-4-yl)-4H-1, 2, 4-triazole-3-thiol-thione tautomerism. 2022.
• 48. E.P. Jesudason, et al., Synthesis, pharmacological screening, quantum chemical and in vitro permeability studies of N-Mannich bases of benzimidazoles through bovine cornea. European journal of medicinal chemistry, 2009. 44(5): p. 2307-2312.
• 49. H. Gökce and S. Bahçeli, A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011. 79(5): p. 1783-1793.
• 50. M.S. Masoud, et al., Synthesis, computational, spectroscopic, thermal and antimicrobial activity studies on some metal–urate complexes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012. 90: p. 93-108.
• 51. R.G. Pearson, Absolute electronegativity and hardness: application to inorganic chemistry. Inorganic chemistry, 1988. 27(4): p. 734-740.
• 52. S. Chen, et al., Quantum chemical study of some benzimidazole and its derivatives as corrosion ınhibitors of steel in HCl solution. Int. J. Electrochem. Sci, 2014. 9: p. 5400-5408.
• 53. Z. El Adnani, et al., DFT theoretical study of 7-R-3methylquinoxalin-2 (1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid. Corrosion Science, 2013. 68: p. 223-230.
• 54. O. Rebaz, et al., Theoretical Analysis of the Reactivity of Carmustine and Lomustine Drugs. Journal of Physical Chemistry and Functional Materials, 2022. 5(1): p. 84-96.
• 55. E.C. Koch, Acid‐Base Interactions in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle–Insights to Reactivity and Sensitivity of Energetic Materials. Propellants, Explosives, Pyrotechnics: An International Journal Dealing with Scientific and Technological Aspects of Energetic Materials, 2005. 30(1): p. 5-16.
• 56. S. Kaya, et al., Effect of some electron donor and electron acceptor groups on stability of complexes according to the principle of HSAB. Journal of New Results in Science, 2014. 3(4): p. 1-1.