Research Article
Year 2021,
Volume: 4 Issue: 2, 1 - 4, 08.12.2021
Abstract
The corrosion inhibitor behaviors of the molecules 1H-Pyrrole, Furan, and Thiophene were examined using the computational quantum method. The density functional theory (DFT) was applied to the 6-31G (d, p) basis set, parameters such as the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest unoccupied molecular orbital (ELUMO), the energy difference (ΔE) and the dipole moment (μ) were calculated. These parameters are correlated with the corrosion effects of organic compounds that are mainly investigated in molecular geometry and electronics. Besides, the chemical hardness (ɳ), softness (σ), electronegativity (χ) have been determined. The transmitted electrons fraction (ΔN), have been determined between cupper surface and the 1H-Pyrrol, Furan and the Thiophene molecule. The parameters that have a direct relation with inhibition efficiency are described.
According to the obtained results, it can be said that 1H-Pyrrole inhibitor provides a good inhibition activity which can be used as a good anti-corrosion agent. There is an inverse relationship between the transmitted electrons fraction (ΔN) and electronegativity (χ) of inhibitor. The behavior of the corrosion inhibitor can therefore be predicted without an experimental analysis.
References
- 1. 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.
- 2. 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.
- 3. 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.
- 4. 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.
- 5. 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.
- 6. 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.
- 7. A. Yıldırım and M. Cetin, 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.
- 8. 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.
- 9. 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.
- 10. 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
- 11. 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.
- 12. 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.
- 13. 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.
- 14. I. Radojčić, et al., Natural honey and black radish juice as tin corrosion inhibitors. Corrosion Science, 2008. 50(5): p. 1498-1504.
- 15. 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.
- 16. 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.
- 17. 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.
- 18. 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.
- 19. 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.
- 20. 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.
- 21. I. Obot and Z. Gasem, Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives. Corrosion Science, 2014. 83: p. 359-366.
- 22. L. AHMED and O. Rebaz, Spectroscopic properties of Vitamin C: A theoretical work. Cumhuriyet Science Journal, 2020. 41(4): p. 916-928.
- 23. 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.
- 24. 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.
- 25. O. Rebaz, et al., Computational determination the reactivity of salbutamol and propranolol drugs. Turkish Computational and Theoretical Chemistry, 2020. 4(2): p. 67-75.
- 26. L.A. OMER and O. Rebaz, Computational Study on Paracetamol Drug. Journal of Physical Chemistry and Functional Materials, 2020. 3(1): p. 9-13.
- 27. L. AHMED and O. Rebaz, A theoretical study on Dopamine molecule. Journal of Physical Chemistry and Functional Materials, 2019. 2(2): p. 66-72.
Year 2021,
Volume: 4 Issue: 2, 1 - 4, 08.12.2021
Abstract
References
- 1. 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.
- 2. 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.
- 3. 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.
- 4. 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.
- 5. 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.
- 6. 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.
- 7. A. Yıldırım and M. Cetin, 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.
- 8. 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.
- 9. 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.
- 10. 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
- 11. 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.
- 12. 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.
- 13. 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.
- 14. I. Radojčić, et al., Natural honey and black radish juice as tin corrosion inhibitors. Corrosion Science, 2008. 50(5): p. 1498-1504.
- 15. 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.
- 16. 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.
- 17. 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.
- 18. 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.
- 19. 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.
- 20. 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.
- 21. I. Obot and Z. Gasem, Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives. Corrosion Science, 2014. 83: p. 359-366.
- 22. L. AHMED and O. Rebaz, Spectroscopic properties of Vitamin C: A theoretical work. Cumhuriyet Science Journal, 2020. 41(4): p. 916-928.
- 23. 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.
- 24. 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.
- 25. O. Rebaz, et al., Computational determination the reactivity of salbutamol and propranolol drugs. Turkish Computational and Theoretical Chemistry, 2020. 4(2): p. 67-75.
- 26. L.A. OMER and O. Rebaz, Computational Study on Paracetamol Drug. Journal of Physical Chemistry and Functional Materials, 2020. 3(1): p. 9-13.
- 27. L. AHMED and O. Rebaz, A theoretical study on Dopamine molecule. Journal of Physical Chemistry and Functional Materials, 2019. 2(2): p. 66-72.
There are 27 citations in total.
Details
| Primary Language | English |
|---|---|
| Subjects | Metrology, Applied and Industrial Physics |
| Journal Section | Articles |
| Authors | |
| Publication Date | December 8, 2021 |
| Submission Date | September 1, 2021 |
| Acceptance Date | October 15, 2021 |
| Published in Issue | Year 2021 Volume: 4 Issue: 2 |
