Journal of Applied Electrochemistry

, Volume 22, Issue 7, pp 644–648 | Cite as

Quantum mechanical calculations of amino pyrazole derivatives as corrosion inhibitors for zinc, copper and α-brass in acid chloride solution

  • A. G. Gad Allah
  • H. Moustafa
Papers
Received:
Revised:

Abstract

Quantum mechanical calculations have been applied to a series of pyrazole derivatives used as corrosion inhibitors for zinc, copper and α-brass in order to assess quantum chemistry as a means of evaluating effectiveness of corrosion inhibitors. The corresponding structures have been optimized and the energies and coefficients of their molecular orbitals (HOMO and LUMO) have been computed using the semi-empirical method, MNDO. The theoretical results are then compared with experimental data.

Keywords

Copper Chloride Experimental Data Zinc Physical Chemistry 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
This is a preview of subscription content, log in to check access.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. [1]
    O. L. Riggs, Jr., K. Morrison and D. A. Brunsell,Corrosion 35 (1979) 356.Google Scholar
  2. [2]
    O. L. Riggs, Jr., ‘Corrosion Inhibitors’, NACE, Houston, Texas (1973) Chap. 2, pp. 7–27.Google Scholar
  3. [3]
    A. G. Gad Allah, M. M. Hefny, S. A. Salih and M. S. El-Basiouny,Corrosion 45 (1989) 574.Google Scholar
  4. [4]
    A. G. Gad Allah, M. W. Badawy, H. H. Rehan and M. M. Abou-Romia,J. Appl. Electrochem. 19 (1989) 928.Google Scholar
  5. [5]
    Idem A. G. Gad Allah, M. W. Badawy, H. H. Rehan and M. M. Abou-Romia,Indian Journal of Technology (1990), accepted for publication.Google Scholar
  6. [6]
    A. G. Gad Allah and H. M. Tamous,J. Appl. Electrochem. 20 (1990) 488.Google Scholar
  7. [7]
    A. G. Gad Allah, W. A. Badawy and H. H. Rehan,19 (1989) 768.Google Scholar
  8. [8]
    A. G. Gad Allah and A. A. Mazhar,Corrosion 45 (1989) 381.Google Scholar
  9. [9]
    A. G. Gad Allah and H. A. Abd El-Rahman,Indian Bull. Electrochem. 6 (1990) 658.Google Scholar
  10. [10]
    A. Takamizawa and Y. Hamashima,Yakugaku Zasshi (Jpn) 48 (1964) 1113.Google Scholar
  11. [11]
    M. J. S. Dewar and W. Thiel,J. Am. Chem. Soc. 99 (15) (1977) 4899.Google Scholar
  12. [12]
    O. Reutov, ‘Theoretical Principles of Organic Chemistry’ Mir Publishers, Moscow (1967).Google Scholar
  13. [13]
    R. A. Y. Jones, ‘Physical and Mechanistic Organic Chemistry’, Cambridge University Press, Cambridge, UK (1979).Google Scholar
  14. [14]
    I. Fischer-Hjalmars and A. Henriksson-Enflo,Adv. Quantum Chem. 16 (1982) 1.Google Scholar
  15. [15]
    W. Cherry, N. Fpiotis and W. Thatcher Borton,Acc. Chem. Res. 16 (1977) 167.Google Scholar
  16. [16]
    E. J. Rosa and G. Schrauzer,J. Phys. Chem. 73 (1969) 2432.Google Scholar
  17. [17]
    J. A. Pople and G. A. Segal,43 (1965) S136.Google Scholar
  18. [18]
    B. E. Conway and R. G. Barradas,Electrochim. Acta. 5 (1961) 319.Google Scholar
  19. [19]
    Z. S. Smialowska and M. Kaminski,Corros. Sci. 13 (1973) 1.Google Scholar
  20. [20]
    A. S. Fouda, H. M. Abu-Elnader and M. S. Soliman,Bull. Korean Chem. Soc. 7 (1986) 97.Google Scholar

Copyright information

© Chapman & Hall 1992

Authors and Affiliations

  • A. G. Gad Allah
    • 1
  • H. Moustafa
    • 1
  1. 1.Department of Chemistry, Faculty of ScienceCairo UniversityGizaEgypt

Personalised recommendations