Theoretical Calculations of Metol as Corrosion Inhibitor of Steel

강철 부식 방지제인 메톨에 대한 이론적 계산

  • Gece, Gokhan (Department of Physical Chemistry, Faculty of Science, Ankara University)
  • Published : 2009.12.20


Described here for the first time is an investigation on geometrical and electronic molecular structure of metol (N-methyl-p-aminophenol sulphate) as corrosion inhibitor of steel using density functional theory (DFT) calculations. Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap ((${\Delta}E$), Mulliken charges (($q_M$) and natural atomic (($q_n$) charge have been calculated both for gas and aqueous phases by using B3LYP/6-31G+(d,p) basis set. The relation between the inhibition efficiency and quantum chemical parameters have been discussed in order to elucidate the inhibition mechanism of the title compound.


Metol;Corrosion;Inhibitor;Density functional theory


  1. Uhlig, H. H.; Revie, R. W. Corrosion and Corrosion Control; Wiley & Sons: New York, 1985
  2. Jones, D. A. Principles and Prevention of Corrosion; Macmillan: New York, 1992
  3. Sanyal, B. Prog. Org. Coat. 1981, 9(2), 165
  4. Henney, K.; Dudley, B. Handbook of Photography; Whittlesey House: New York, 1939
  5. Lunar, L.; Sicilia, D.; Rubio, S.; Perez-Bendito, D.; Nickel, U. Water Res. 2000, 34, 1791
  6. Cekic, S. D.; Filik, H.; Apak, R. J. Analytical Chem. 2005, 60, 1019
  7. Chu, Q.; Jiang, L.; Tian, X.; Ye, J. Anal. Chim. Acta 2008, 606, 246
  8. Kirk, R.; Othmer, D. Encyclopedia of Chemical Technology; Wiley & Sons: New York, 1994
  9. Praveen, B. M.; Venkatesha, T. V. Int. J. Electrochem. Sci. 2009, 4, 267
  10. Gece, G. Corros. Sci. 2008, 50, 2981
  11. Lopez, N.; Illas, F. Phys. J. Chem. B 1998, 102, 1430
  12. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
  13. Feng, X. B. Phys. Rev. B 2004, 69, 155107
  14. Mackrodt, W. C.; Middlemiss, D. S.; Owens, T. G. Phys. Rev. B 2004, 69, 115119
  15. Frisch, M. J., et al. Gaussian 03; Gaussian Inc.: Wallingford CT, 2004
  16. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1983, 78, 4066
  17. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833
  18. Forester, A. R.; Wardell, J. L. Rodd's Chemistry of Carbon Compounds; Elsevier Publishing Co.: Amsterdam, 1971
  19. Cavalca, L.; Gasparri, G. F.; Mangia, A.; Pelizzi, G. Acta Cryst. 1970, B26, 498
  20. Yang, J. G.; Pan, F. Y.; Yan, H. Chinese J. Struct. Chem. 2006, 25, 1435
  21. Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; Taylor, R. J. Chem. Soc. Perkin Trans. II 1987, S1
  22. Bachrach, S. M. Reviews in Computational Chemistry; VCH: New York, 1994
  23. Reed, A. E.; Weinstock, R. B.; Weinhold, F. A. J. Chem. Phys. 1985, 83, 735
  24. Zhang, D. Q.; Cai, Q. R.; Gao, L. X.; Lee, K. Y. Corros. Sci. 2008, 50, 3615
  25. Eddy, N. O.; Ibok, U. J.; Ebenso, E. E.; El Nemr, A.; El Ashry, E. H. J. Mol. Model. 2009, 15, 1085
  26. Cruz, J.; Pandiyan, T.; Garcia-Ochoa, E. J. Electroanal. Chem. 2005, 583, 8
  27. Fukui, K.; Yonezawa, T.; Nagata, C.; Shingu, H. J. Chem. Phys. 1954, 22, 1433
  28. Fang, J.; Li, J. J. Mol. Struct. (Theochem) 2002, 593, 179
  29. Fouda, A. S.; Abu-Elnader, H. M.; Soliman, M. S. Bull. Korean Chem. Soc. 1986, 7(2), 97
  30. Pang, X.; Hou, B.; Li, W.; Liu, F.; Yu, Z. Chin. J. Chem. Eng. 2007, 15, 909
  31. Bouklah, M.; Hammouti, B.; Benkaddour, M.; Benhadda, T. J. Appl. Electrochem. 2005, 35, 1095
  32. Martinez, S.; Valek, L.; Stipanovi. Oslakovi., I. J. Electrochem. Soc. 2007, 154, C671
  33. Sahin, M.; Gece, G.; Karc., F.; Bilgic, S. J. Appl. Electrochem. 2008, 38, 809
  34. Muller, B.; Shadid, M.; Kinet, G. Corros. Sci. 1999, 30, 1323
  35. Hur, E.; Bereket, G.; Duran, B.; Ozdemir, D.; .ahin, Y. Prog. Org. Coat. 2007, 60, 153
  36. Abrahao O. Jr.; Panconato Teixeira, T. S.; Madurro, J. M.; da Hora Machado, A. E.; Brito-Madurro, A. G. J. Mol. Struct. (Theochem) 2009, 913, 28
  37. Li, Y.; Zhao, P.; Liang, Q.; Hou, B. Appl. Surf. Sci. 2005, 252, 1245
  38. Zhao, P.; Liang, Q.; Li, Y. Appl. Surf. Sci. 2005, 252, 1596
  39. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899
  40. Gutowski, M.; Chalasinski, G. J. Chem. Phys. 1993, 98, 4728

Cited by

  1. Experimental and theoretical study of the inhibition effects of some Schiff bases as corrosion inhibitors of aluminium in HCl 2011,
  2. A theoretical study of some hydroxamic acids as corrosion inhibitors for carbon steel vol.52, pp.10, 2010,