Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution

Abdulmumin Malam Usman; Ayuba Abdullahi Muhammad; Jaweria Ambreen; Jamilu Ahmad Bello; Najib Usman Shehu

doi:doi:10.11648/j.sjac.20251304.12

Research Article |

| Peer-Reviewed

Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution

Abdulmumin Malam Usman^*

, Ayuba Abdullahi Muhammad

, Jaweria Ambreen

, Jamilu Ahmad Bello, Najib Usman Shehu

Published in Science Journal of Analytical Chemistry (Volume 13, Issue 4)

Received: 27 June 2025 Accepted: 14 July 2025 Published: 24 December 2025

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

Abstract

Quantum chemical study of some methylquinolines on inhibition of aluminium corrosion in hydrochloric acid and effect of methyl group at 5, 7 and 8 position on quinoline was investigated theoretically with the aid of material studio using density functional theory (DFT). The simulations were performed by means of the DFT electronic program DMol³ using the Mulliken population analysis in the Material Studio. DMol³ permitted the analysis of the electronic structures and energies of molecules, solids and surfaces. The analysis of the quantum chemical parameters, the adsorption parameters form the simulation of the molecules, the Mulliken and Hirshfeld values of the fukui indices for the three molecules of the 5-MeQ, 7-MeQ and 8-MeQ indicated that all the three molecules exhibits high potential for inhibition of aluminium corrosion in HCl environment, with 5-MeQ being the best among all. The most popular parameters which play a prominent role are the eigen values of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO gap (ΔE), chemical hardness and softness, electro-negativity and the number of electrons transferred from inhibitor molecule to the metal surface. All the molecules showed good corrosion inhibition tendency, however, 5-MeQ molecule gives better aluminium corrosion inhibition potential than other two molecules. The orientation of the Methyl substituent on the core quinoline was found to be responsible for intra-molecular intraction which leads to weaker attraction to the aluminium surface for the 7-MeQ and 8-MeQ molecules hence lower corrosion inhibition tendency than 5-MeQ molecule despite having the same molecular mass.

Published in	Science Journal of Analytical Chemistry (Volume 13, Issue 4)
DOI	10.11648/j.sjac.20251304.12
Page(s)	84-95
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2025. Published by Science Publishing Group

Keywords

Methylquinoline, Aluminium, Corrosion, Substituent, Position, Inhibition Quantum, Chemical Parameters

References

[1]	Abdel-Gaber, A. M., Khamis, E., Abo-El Dahab, M., & Abd-El-Khalek, N. A. (2009). Schiff bases as corrosion inhibitors for aluminum in H₂SO₄ solution. Corrosion Science, 51(5), 1038-1045.
[2]	Abdul Rahiman, A. K., & Sethumanickam, S. (2014). Inhibition of mild steel corrosion using Juniperus plants as green inhibitor. African Journal of Pure and Applied Chemistry, 8(1), 9-22.
[3]	Abdul Rahiman, M., & Sethumanickam, A. (2014). Corrosion inhibition of aluminium using organic inhibitors in acidic medium. International Journal of Research in Chemical Science, 4(3), 22-30.
[4]	Abeng, F. E., Anadebe, V., Nkom, P. Y., Uwakwe, K. J., & Kamalu, E. G. (2022). Experimental and theoretical study on the corrosion inhibitor potential of quinazoline derivative for mild steel in hydrochloric acid solution. Journal of Electrochemical Science and Engineering, 12(3), 243–257.
[5]	Beltrán-Prieto, C., Serrano, A. A. A., Solís-Rodríguez, G., Martínez, A., Orozco-Cruz, R., Espinoza-Vázquez, A., & Miralrio, A. (2022). A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Commercial Drugs on Steel Surfaces. International Journal of Molecular Sciences, 23(9), 5086.
[6]	Bostan, R., & Popa, A. (2012). Evaluation of some phenothiazine derivatives as corrosion inhibitors for bronze in weakly acidic solution. Journal of Applied Electrochemistry, 42(4), 321-328.
[7]	Brycki, B., Szulc, A., Kowalczyk, I., & Koziróg, A. (2017).Organic corrosion inhibitors. International Journal of Corrosion and Scale Inhibition, 6(4), 354-372.
[8]	Callister, W. D., Jr. (2001).Materials Science and Engineering: An Introduction (6th ed).
[9]	Cao, C. (1996).Study on the relationship between the corrosion interface structure and negative difference effect for pure magnesium. Corrosion Science and Protection Technology, 8(3), 205-210.
[10]	Chahul, H. F., Gbertyo, T. S., & Iorungwa, M. S. (2015). Adsorption and corrosion inhibition properties of Cissus populnea stem extract on aluminium in hydrochloric acid solutions. Journal of Materials and Environmental Science, 6(5), 1443-1452.
[11]	Chavan N. D., V. Vijayakumar (2024). Synthesis, DFT Studies on a Series of Tunable Quinoline Derivatives. RSC Advances 14 (21089-21101), https://doi.org/10.1039/D4RA03961K
[12]	Chi, M. and Zhao, Y.P. (2009). Adsorption of formaldehyde molecule on the intrinsic and Al-doped grapheme: A first principle study. Computional Materials Science, 48: 1085-1090.
[13]	Chi, Y., & Zhao, Y. (2009).Chi phase after short-term aging and corrosion behavior in 2205 duplex stainless steel. Journal of Iron and Steel Research International, 16(6), 65-70.
[14]	Ebenso, E. E., Eddy, N. O., & Odiongenyi, A. O. (2008).Corrosion inhibitive properties and adsorption behavior of ethanol extract of Piper guinensis as a green corrosion inhibitor for mild steel in H₂SO₄. African Journal of Pure and Applied Chemistry, 2(11), 107-115.
[15]	Ebenso, E. E., et al. (2010).Corrosion inhibition and adsorption properties of ethanol extract of Gongronema latifolium on mild steel in H₂SO₄. Portugaliae Electrochimica Acta, 28(1), 13-22.
[16]	Fu, J., Li, S., & Wang, Y. (2020).Computational and electrochemical studies of some amino acid compounds as corrosion inhibitors for mild steel in hydrochloric acid solution. Journal of Molecular Liquids, 309, 113102.
[17]	Fu, J., Zhang, H., Wang, Y., Li, S., Chen, T., & Liu, X. (2012). Experimental and Theoretical Study on the Inhibition Performances of Quinoxaline and Its Derivatives for the Corrosion of Mild Steel in Hydrochloric Acid. Industrial & Engineering Chemistry Research, 51(16), 6377-6386.
[18]	Gece, G., & Bilgiç, S. (2010).A theoretical study on the inhibition efficiencies of some amino acids as corrosion inhibitors of nickel. Corrosion Science, 52(10), 3435-3443.
[19]	Giovanny Carvalho dos Santos, Roberta Oliveira Servilha, Eliézer Fernando de Oliveira, Francisco Carlos Lavarda, Valdecir Farias Ximenes, Luiz Carlos da Silva-Filho (2017). Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives, Journal of Fluorescence, 27(2) 709-1720. https://doi.org/10.1007/s10895-017-2108-0
[20]	Goyal, M., Kumar, S., Bahadur, I., Verma, C., & Ebenso, E. E. (2018).Organic corrosion inhibitors for industrial cleaning of ferrous and non-ferrous metals in acidic solutions: A review. Journal of Molecular Liquids, 256, 565-573.
[21]	Hussin, M. H., & Kassim, M. J. (2010). The corrosion inhibition of mild steel by plant extract in acidic medium. Journal of Corrosion Science and Engineering, 12(1), 45-52.
[22]	Ibrahim, J., et al. (2021).Corrosion inhibition potential of ethanol extract of Acacia nilotica leaves on mild steel in an acidic medium. Journal of Materials and Environmental Science, 12(1), 1-10.
[23]	Jakub Wantulok, Marcin Szala, Andrea Quinto, Jacek E. Nycz, Stefania Giannarelli, Romana Sokolová, Maria Książek and Joachim Kusz (2020). Synthesis, Electrochemical and Spectroscopic Characterization of Selected Quinolinecarbaldehydes and Their Schiff Base Derivatives. Journal: Molecules 25(9) 2053. https://doi.org/10.3390/molecules25092053
[24]	Kadapparambil Sumithra, Kavita Yadav, Manivannan Ramachandran and Noyel Victoria Selvam (2017b). Electrochemical investigation of the corrosion inhibition mechanism of Tectona grandis leaf extract for SS304 stainless steel in hydrochloric acid, De Gruyter, https://doi.org/10.1515/corrrev-2016-0074
[25]	Khaled, K. F., Sherif, E. M., & Hamed, F. (2016). Effect of cerium chloride on corrosion inhibition of aluminum in seawater. Journal of Applied Electrochemistry, 46(3), 187-197.
[26]	Kiani M. A. Mousavi, M. F., Ghasemi, S. Shamsipur, M. and Kazemi, S. H. (2008). Inhibitory effect of some amino acids on corrosion of Pb-Ca-Sn alloy in sulphuric acid solution.Corrosion Science 50: 1035-1045.
[27]	Nnanna, L. A., Uroh, C. A., & Mejeha, I. M. (2016). Corrosion inhibition efficiency of Pentaclethra macrophylla root extract on mild steel in alkaline medium. ResearchJournal of Chemical Sciences, 6(1), 42-50.
[28]	Nosonovsky, M. (2015).Coupling of surface energy with electric potential makes superhydrophobic surfaces corrosion-resistant. Physical Chemistry Chemical Physics, 17(35), 22830-22835.
[29]	Obot, I. B., & Eduok, U. M. (2017).The use of green corrosion inhibitors: A review. Green Chemistry Letters and Reviews, 10(3), 223-241.
[30]	Olufunmilayo, A. O., Olusegun, K. M., & Olusegun, J. K. (2020). Fourier Transform Infrared Spectroscopy Applications: Exploiting the Potentials for Analytical Purposes. Journal of Natural Sciences Research, 10(3), 1-14. https://doi.org/10.7176/JNSR/10-3-01
[31]	Patni, N., Agarwal, S., & Shah, P. (2013). Green corrosion inhibitors: A sustainable approach. Corrosion Science, 53(6), 4023-4037.
[32]	Pavithra, M. K., Venkatesha, T. V., & Vathsala, K. (2012). Inhibition of mild steel corrosion in acid media by Rabeprazole sulfide. Journal of Corrosion Science, 60, 104-111.
[33]	Qiang Y., S. Zhang, B. Tan, and S. Chen (2018), “Evaluation of Ginkgo leaf extract as an eco-friendly corrosion inhibitor of X70 steel in HCl solution,” Corrosion Science, 13(3), 6-18.
[34]	Rajendran, S., Anthony, N., Ramaraj, R., & Jayasree, P. (2008). Corrosion inhibition by Phyllanthus amarus, Allium sativum, rhizome powder, and beet root extract. Bulletin of Electrochemistry, 24(9), 105-112.
[35]	Saedah, H. A. (2014). Corrosion inhibition of aluminium in hydrochloric acid by Allium sativum (Garlic) extract. International Journal of Electrochemical Science, 9(12), 7643-7652.
[36]	Talari, A. C. S., Martinez, M. A. M., Movasaghi, Z., Rehman, S., & Rehman, I. U. (2017). Advances in Fourier transform infrared (FTIR) spectroscopy of biological tissues. Applied Spectroscopy Reviews, 52(5), 456-506. https://doi.org/10.1080/05704928.2016.1230863
[37]	Talbot D. E. J., and J. D. R. Talbot (2018). Corrosion Science and Technology, 3rd ed. New York: Taylor and Francis, pp. 159-194.
[38]	Umoren, S. A., Obot, I. B., & Ebenso, E. E. (2009). Gum arabic as a potential corrosion inhibitor for aluminium in acidic medium. Pigment & Resin Technology, 38(1), 33-40.
[39]	Verma C., Olasunkanmi L.O. and Ebenso E.E. (2016a). Adsorption behavior of glucosamine-based, pyrimidine-fused heterocycles as green corrosion inhibitors for mild steel: experimental and theoretical studies. Journal Phys Chem.;Vol. 120(21): 11598. https://doi.org/10.1021/acs.jpcc.6b04429
[40]	Wahyuningrum, D., et al. (2008).The correlation between structure and corrosion inhibition activity of 4, 5-diphenyl-1-vinylimidazole derivative compounds towards mild steel in 1 N NaCl solution. Journal of Applied Sciences, 8(23), 4463-4469.
[41]	Xhanari, K., & Finšgar, M. (2016). Organic corrosion inhibitors for aluminium and its alloys in acid solutions: A review. RSC Advances, 6(67), 62833-62870.
[42]	Xiong, S., Sun, J. L., Xu, Y., & Yan, X. D. (2016). QSAR Study on Imidazole Derivatives as Corrosion Inhibitors by Genetic Function Approximation Method. Materials Science Forum, 850, 426-432.
[43]	Yuhong, Z., Jingli, Y., & Haibo, Y. (2011). Computational and experimental studies on the corrosion inhibition of mild steel in acid media using organic inhibitors. Journal of Molecular Structure, 987(3), 74-81.
[44]	Zhang H., Y. Chen, Z. Zhang, (2018). Comparative studies of two benzaldehydethiosemicarbazone derivatives as corrosion in- hibitors for mild steel in 1.0 M HCl, Result Phys. 11) 554e563, https://doi.org/10.1016/j.rinp.09.038

Cite This Article

Plain Text BibTeX RIS

APA Style

Usman, A. M., Muhammad, A. A., Ambreen, J., Bello, J. A., Shehu, N. U. (2025). Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution. Science Journal of Analytical Chemistry, 13(4), 84-95. https://doi.org/10.11648/j.sjac.20251304.12

Copy | Download

ACS Style

Usman, A. M.; Muhammad, A. A.; Ambreen, J.; Bello, J. A.; Shehu, N. U. Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution. Sci. J. Anal. Chem. 2025, 13(4), 84-95. doi: 10.11648/j.sjac.20251304.12

Copy | Download

AMA Style

Usman AM, Muhammad AA, Ambreen J, Bello JA, Shehu NU. Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution. Sci J Anal Chem. 2025;13(4):84-95. doi: 10.11648/j.sjac.20251304.12

Copy | Download

@article{10.11648/j.sjac.20251304.12,
  author = {Abdulmumin Malam Usman and Ayuba Abdullahi Muhammad and Jaweria Ambreen and Jamilu Ahmad Bello and Najib Usman Shehu},
  title = {Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution},
  journal = {Science Journal of Analytical Chemistry},
  volume = {13},
  number = {4},
  pages = {84-95},
  doi = {10.11648/j.sjac.20251304.12},
  url = {https://doi.org/10.11648/j.sjac.20251304.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjac.20251304.12},
  abstract = {Quantum chemical study of some methylquinolines on inhibition of aluminium corrosion in hydrochloric acid and effect of methyl group at 5, 7 and 8 position on quinoline was investigated theoretically with the aid of material studio using density functional theory (DFT). The simulations were performed by means of the DFT electronic program DMol3 using the Mulliken population analysis in the Material Studio. DMol3 permitted the analysis of the electronic structures and energies of molecules, solids and surfaces. The analysis of the quantum chemical parameters, the adsorption parameters form the simulation of the molecules, the Mulliken and Hirshfeld values of the fukui indices for the three molecules of the 5-MeQ, 7-MeQ and 8-MeQ indicated that all the three molecules exhibits high potential for inhibition of aluminium corrosion in HCl environment, with 5-MeQ being the best among all. The most popular parameters which play a prominent role are the eigen values of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO gap (ΔE), chemical hardness and softness, electro-negativity and the number of electrons transferred from inhibitor molecule to the metal surface. All the molecules showed good corrosion inhibition tendency, however, 5-MeQ molecule gives better aluminium corrosion inhibition potential than other two molecules. The orientation of the Methyl substituent on the core quinoline was found to be responsible for intra-molecular intraction which leads to weaker attraction to the aluminium surface for the 7-MeQ and 8-MeQ molecules hence lower corrosion inhibition tendency than 5-MeQ molecule despite having the same molecular mass.},
 year = {2025}
}

Copy | Download

TY  - JOUR
T1  - Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution
AU  - Abdulmumin Malam Usman
AU  - Ayuba Abdullahi Muhammad
AU  - Jaweria Ambreen
AU  - Jamilu Ahmad Bello
AU  - Najib Usman Shehu
Y1  - 2025/12/24
PY  - 2025
N1  - https://doi.org/10.11648/j.sjac.20251304.12
DO  - 10.11648/j.sjac.20251304.12
T2  - Science Journal of Analytical Chemistry
JF  - Science Journal of Analytical Chemistry
JO  - Science Journal of Analytical Chemistry
SP  - 84
EP  - 95
PB  - Science Publishing Group
SN  - 2376-8053
UR  - https://doi.org/10.11648/j.sjac.20251304.12
AB  - Quantum chemical study of some methylquinolines on inhibition of aluminium corrosion in hydrochloric acid and effect of methyl group at 5, 7 and 8 position on quinoline was investigated theoretically with the aid of material studio using density functional theory (DFT). The simulations were performed by means of the DFT electronic program DMol3 using the Mulliken population analysis in the Material Studio. DMol3 permitted the analysis of the electronic structures and energies of molecules, solids and surfaces. The analysis of the quantum chemical parameters, the adsorption parameters form the simulation of the molecules, the Mulliken and Hirshfeld values of the fukui indices for the three molecules of the 5-MeQ, 7-MeQ and 8-MeQ indicated that all the three molecules exhibits high potential for inhibition of aluminium corrosion in HCl environment, with 5-MeQ being the best among all. The most popular parameters which play a prominent role are the eigen values of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO gap (ΔE), chemical hardness and softness, electro-negativity and the number of electrons transferred from inhibitor molecule to the metal surface. All the molecules showed good corrosion inhibition tendency, however, 5-MeQ molecule gives better aluminium corrosion inhibition potential than other two molecules. The orientation of the Methyl substituent on the core quinoline was found to be responsible for intra-molecular intraction which leads to weaker attraction to the aluminium surface for the 7-MeQ and 8-MeQ molecules hence lower corrosion inhibition tendency than 5-MeQ molecule despite having the same molecular mass.
VL  - 13
IS  - 4
ER  -

Copy | Download

Author Information

Abdulmumin Malam Usman

DepartmentofAppliedChemistry, Federal University of Technology, Babura, Nigeria

Contact Email

http://orcid.org/0009-0000-1567-0638
Ayuba Abdullahi Muhammad

Department of Pure and Industrial Chemistry, Bayero University, Kano, Nigeria

Contact Email

http://orcid.org/0000-0002-2295-8282
Jaweria Ambreen

Department of Biomedical Engineering, University Teknologi Malaysia, Johor Bahru, Malaysia;Department of Chemistry, COMSATS University, Islamabad, Pakistan

Contact Email

http://orcid.org/0000-0002-8584-9374
Jamilu Ahmad Bello

Department of Chemistry, Northwest University Kano, Nigeria
Najib Usman Shehu

Department of Pure and Industrial Chemistry, Bayero University, Kano, Nigeria

Download PDF

Submit an Article

Sections

Plain Text BibTeX RIS

APA Style

Usman, A. M., Muhammad, A. A., Ambreen, J., Bello, J. A., Shehu, N. U. (2025). Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution. Science Journal of Analytical Chemistry, 13(4), 84-95. https://doi.org/10.11648/j.sjac.20251304.12

Copy | Download

ACS Style

Usman, A. M.; Muhammad, A. A.; Ambreen, J.; Bello, J. A.; Shehu, N. U. Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution. Sci. J. Anal. Chem. 2025, 13(4), 84-95. doi: 10.11648/j.sjac.20251304.12

Copy | Download

AMA Style

Usman AM, Muhammad AA, Ambreen J, Bello JA, Shehu NU. Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution. Sci J Anal Chem. 2025;13(4):84-95. doi: 10.11648/j.sjac.20251304.12

Copy | Download

@article{10.11648/j.sjac.20251304.12,
  author = {Abdulmumin Malam Usman and Ayuba Abdullahi Muhammad and Jaweria Ambreen and Jamilu Ahmad Bello and Najib Usman Shehu},
  title = {Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution},
  journal = {Science Journal of Analytical Chemistry},
  volume = {13},
  number = {4},
  pages = {84-95},
  doi = {10.11648/j.sjac.20251304.12},
  url = {https://doi.org/10.11648/j.sjac.20251304.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjac.20251304.12},
  abstract = {Quantum chemical study of some methylquinolines on inhibition of aluminium corrosion in hydrochloric acid and effect of methyl group at 5, 7 and 8 position on quinoline was investigated theoretically with the aid of material studio using density functional theory (DFT). The simulations were performed by means of the DFT electronic program DMol3 using the Mulliken population analysis in the Material Studio. DMol3 permitted the analysis of the electronic structures and energies of molecules, solids and surfaces. The analysis of the quantum chemical parameters, the adsorption parameters form the simulation of the molecules, the Mulliken and Hirshfeld values of the fukui indices for the three molecules of the 5-MeQ, 7-MeQ and 8-MeQ indicated that all the three molecules exhibits high potential for inhibition of aluminium corrosion in HCl environment, with 5-MeQ being the best among all. The most popular parameters which play a prominent role are the eigen values of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO gap (ΔE), chemical hardness and softness, electro-negativity and the number of electrons transferred from inhibitor molecule to the metal surface. All the molecules showed good corrosion inhibition tendency, however, 5-MeQ molecule gives better aluminium corrosion inhibition potential than other two molecules. The orientation of the Methyl substituent on the core quinoline was found to be responsible for intra-molecular intraction which leads to weaker attraction to the aluminium surface for the 7-MeQ and 8-MeQ molecules hence lower corrosion inhibition tendency than 5-MeQ molecule despite having the same molecular mass.},
 year = {2025}
}

Copy | Download

TY  - JOUR
T1  - Quantum Chemical Study of Methyl Substituent's Position on Quinoline for Inhibition of Aluminium Corrosion inHydrochloric Acid Solution
AU  - Abdulmumin Malam Usman
AU  - Ayuba Abdullahi Muhammad
AU  - Jaweria Ambreen
AU  - Jamilu Ahmad Bello
AU  - Najib Usman Shehu
Y1  - 2025/12/24
PY  - 2025
N1  - https://doi.org/10.11648/j.sjac.20251304.12
DO  - 10.11648/j.sjac.20251304.12
T2  - Science Journal of Analytical Chemistry
JF  - Science Journal of Analytical Chemistry
JO  - Science Journal of Analytical Chemistry
SP  - 84
EP  - 95
PB  - Science Publishing Group
SN  - 2376-8053
UR  - https://doi.org/10.11648/j.sjac.20251304.12
AB  - Quantum chemical study of some methylquinolines on inhibition of aluminium corrosion in hydrochloric acid and effect of methyl group at 5, 7 and 8 position on quinoline was investigated theoretically with the aid of material studio using density functional theory (DFT). The simulations were performed by means of the DFT electronic program DMol3 using the Mulliken population analysis in the Material Studio. DMol3 permitted the analysis of the electronic structures and energies of molecules, solids and surfaces. The analysis of the quantum chemical parameters, the adsorption parameters form the simulation of the molecules, the Mulliken and Hirshfeld values of the fukui indices for the three molecules of the 5-MeQ, 7-MeQ and 8-MeQ indicated that all the three molecules exhibits high potential for inhibition of aluminium corrosion in HCl environment, with 5-MeQ being the best among all. The most popular parameters which play a prominent role are the eigen values of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO gap (ΔE), chemical hardness and softness, electro-negativity and the number of electrons transferred from inhibitor molecule to the metal surface. All the molecules showed good corrosion inhibition tendency, however, 5-MeQ molecule gives better aluminium corrosion inhibition potential than other two molecules. The orientation of the Methyl substituent on the core quinoline was found to be responsible for intra-molecular intraction which leads to weaker attraction to the aluminium surface for the 7-MeQ and 8-MeQ molecules hence lower corrosion inhibition tendency than 5-MeQ molecule despite having the same molecular mass.
VL  - 13
IS  - 4
ER  -

Copy | Download