Skip to main content
Log in

Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by quinoxalinone derivatives in 1 M HCl

  • Published:
Research on Chemical Intermediates Aims and scope Submit manuscript

Abstract

The corrosion inhibition of mild steel in 1 M HCl by three substituted quinoxalinones, namely quinoxalin-2(1H)-one (Q1), 6-methylquinoxalin-2(1H)-one (Q2), and 6-nitroquinoxalin-2(1H)-one (Q3), was investigated using density functional approach B3LYP/6-31G* calculations. The calculated quantum chemical parameters are the highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), fraction of electrons transferred (ΔN), global electrophilicity (ω), polarisability (α), and total energy. All calculations have been performed by considering DFT using the GAUSSIAN03 W suite of programs. The obtained parameters are calculated and discussed.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  1. C. David Young (ed.), Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems, Chap. 5 (Wiley, New York, 2001), p. 42. ISBNs: 0-471-22065-5

  2. J.C. Crame (ed.), Essentials of Computational Chemistry, Theories and Models, Chap. 8, 2nd edn. (Wiley, New York, 2004), p. 271

  3. A. Hinchliffe (ed.), Chemical Modelling from Atoms to Liquids (Wiley, New York, 1999), p. 4

  4. M.G. Hosseini, M.R. Arshadi, Int. J. Electrochem. Sci. 4, 1339–1350 (2009)

    CAS  Google Scholar 

  5. M.M. Antonijevic, M.B. Petrovic, Int. J. Electrochem. Sci. 3, 1–28 (2008)

    CAS  Google Scholar 

  6. M. Elbakri, R. Touir, M. Ebn Touhami, A. Zarrouk, Y. Aouine, M. Sfaira, M. Bouachrine, A. Alami, A. El Hallaoui, Res. Chem. Intermed. (2012). doi:10.1007/s11164-012-0768-6

    Google Scholar 

  7. A. Zarrouk, H. Zarrok, R. Salghi, B. Hammouti, R. Touir, I. Warad, F. Bentiss, H. Abou El Makarim, N. Benchat, Res. Chem. Intermed. (2012). doi:10.1007/s11164-012-0684-9

    Google Scholar 

  8. J. Cruz, T. Pandiyan, E. Garcia-Ochoa, J. Electroanal. Chem. 583, 8–16 (2005)

    CAS  Google Scholar 

  9. J. Cruz, R. Martinez, J. Genesca, E. Garcia-Ochoa, J. Electroanal. Chem. 566, 111–121 (2004)

    CAS  Google Scholar 

  10. K. Adardour, R. Touir, M. Elbakri, Y. Ramli, M. Ebn Touhami, H. El Kafsaoui, C. Kalonji Mubengayi, E.M. Essassi, Res. Chem. Intermed. (2012). doi:10.1007/s11164-012-0934-x

    Google Scholar 

  11. K. Adardour, R. Touir, M. Ebn Touhami, M. Sfaira, H. El Kafssaoui, B. Hammouti, H. Benzaid, El.M. Essassi, Der Pharma Chem 4(4), 1485–1495 (2012)

    Google Scholar 

  12. K. Adardour, O. Kassou, R. Touir, M. Ebn Touhami, H. ElKafsaoui, H. Benzeid, El.M. Essassi, M. Sfaira, J. Mater. Environ. Sci. 1(2), 129–138 (2010)

    CAS  Google Scholar 

  13. A. El Assyry, B. Benali, Z. Lazar, A. Boucetta, K. Elblidi, B. Lakhrissi, M. Massoui, Phys. Chem. News 37, 32–37 (2007)

    CAS  Google Scholar 

  14. A. El Assyry, B. Benali, A. Boucetta, B. Lakhrissi, pending in J. Str. Chem. 54, 6 (2013)

    Google Scholar 

  15. A. El Assyry, B. Benali, Z. Lazar, A. Boucetta, B. Lakhrissi, M. Massoui, C. Jarmoumi, Phys. Chem. News 37, 38–45 (2007)

    CAS  Google Scholar 

  16. B. Benali, Z. Lazar, A. Boucetta, A. El assyry, B. Lakhrissi, M. Massoui, C. Jermoumi, D. Mondieig, Spectr. Lett. 41(2), 64–71 (2008)

    CAS  Google Scholar 

  17. D. Mondieig, Ph. Négrier, J.M. Léger, S. Massip, B. Benali, C. Jermoumi, B. Lakhrissi, X-ray Str. Anal. On-line: Anal. Sci. 26, 1–2 (2010)

    CAS  Google Scholar 

  18. C. Jarmoumi, B. Lakhrissi, D. Mondieig, P. Négrier, J.M. Léger, S. Massip, Z. Lazar, B. Benali, M. Massoui, E.M. Essassi, J. Phys. Org. Chem. 22(6), 585–592 (2009)

    CAS  Google Scholar 

  19. D. Mondieig, P. Negrier, S. Massip, J.M. Leger, C. Jarmoumi, B. Lakhrissi, J. Phys. Org. Chem. 24(12), 1193–1200 (2011)

    CAS  Google Scholar 

  20. M. Touil, N. Hajjaji, D. Sundholm, H. Rabaâ, Int. J. Quant. Chem. (2012). doi:10.1002/qua.24310

    Google Scholar 

  21. M. Touil, B. Bechem, A. Stephen, K. Hashmi, B. Engels, M.A. Omary, H. Rabaâ, J. Mol. Str. (Theochem) 957, 21–25 (2010)

    CAS  Google Scholar 

  22. Y.S. Hong, H.M. Kim, Y.T. Park, H.S. Kim, Bull. Korean Chem. Soc. 21(1), 133–136 (2000)

    CAS  Google Scholar 

  23. C.Ö. Gretir, G. Bereket, J. Mol. Struct. 488, 223–231 (1999)

    Google Scholar 

  24. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, Corros. Sci. 50, 865–871 (2008)

    Google Scholar 

  25. J.W. Pomelli, P.Y. Ochterski, K. Ayala, G.A. Morokuma, P. Voth, J.J. Salvador, V.G. Dannenberg, S. Zakrzewski, A.D. Dapprich, M.C. Daniels, O. Strain, D.K. Farkas, A.D. Malick, K. Rabuck, J.B. Raghavachari, J.V. Foresman Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al- Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02 (Gaussian Inc., Pittsburgh, 2003)

  26. S.G. Zhang, W. Lei, M.Z. Xia, F.Y. Wang, J. Mol. Struct. 732, 175–182 (2005)

    Google Scholar 

  27. M. Lashgari, M.R. Arshadi, G.A. Parsafar, Corrosion 61, 778–783 (2005)

    Article  CAS  Google Scholar 

  28. V.S. Sastri, J.R. Perumareddi, Corrosion 53, 671 (1996)

    Google Scholar 

  29. R.G. Pearson, Inorg. Chem. 27, 734–740 (1988)

    CAS  Google Scholar 

  30. H. Chermette, J. Comput. Chem. 20, 129–154 (1999)

    CAS  Google Scholar 

  31. S. Martinez, Mater. Chem. Phys. 77, 97–102 (2002)

    Google Scholar 

  32. S. Muralidharan, K.L.N. Phani, S. Pitchumani, S. Ravichandran, V.K. Iyer, J. Electrochem. Soc. 142, 1478 (1995)

    CAS  Google Scholar 

  33. A. Majjane, D. Rair, A. Chahine, M. Et-tabirou, M. Ebn Touhami, R. Touir, Corros. Sci. 60, 98–103 (2012)

    CAS  Google Scholar 

  34. C. Cao, Corros. Sci. 29, 2073 (1996)

    Google Scholar 

  35. A.Y. Musa, A.H. Kadhum, A.B. Mohamad, A.B. Rohoma, H. Mesmari, J. Mol. Struct. 969, 233–237 (2010)

    CAS  Google Scholar 

  36. G. Gece, Corros. Sci. 50, 2981–2992 (2008)

    CAS  Google Scholar 

  37. Z. Zhou, R.G. Parr, J. Am. Chem. Soc. 112, 5720–5724 (1990)

    CAS  Google Scholar 

  38. L.F. Pacios, Z. Lazar, B. Benali, J.Mol. Str. (Theochem) 594, 89–100 (2002)

    CAS  Google Scholar 

  39. Z. Lazar, B. Benali, K. Elblidi, M. Zenkouar, B. Lakhrissi, M. Massoui, B. Kabouchi, C. Cazeau-Dubroca, J. Mol. Liq. 106(1), 89–95 (2003)

    CAS  Google Scholar 

  40. K. Ramji, D.R. Cairns, S. Rajeswari, Appl. Surf. Sci. 254, 4483 (2008)

    CAS  Google Scholar 

Download references

Acknowledgments

This study was supported by the Morocco–French cooperation CNRS/CNRST No. 15817. This work is supported by Academic Sciences of Hassan II.

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to A. El Assyry.

Rights and permissions

Reprints and permissions

About this article

Cite this article

El Assyry, A., Benali, B., Lakhrissi, B. et al. Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by quinoxalinone derivatives in 1 M HCl. Res Chem Intermed 41, 3419–3431 (2015). https://doi.org/10.1007/s11164-013-1445-0

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11164-013-1445-0

Keywords

Navigation