Journal of Molecular Modeling

, Volume 15, Issue 9, pp 1085–1092

Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics

Authors

    • Department of ChemistryAhmadu Bello University
  • Udo J. Ibok
    • Department of ChemistryUniversity of Calabar
  • Eno E. Ebenso
    • Department of ChemistryNorth West University (Mafikeng Campus)
  • Ahmed El Nemr
    • Environmental DivisionNational Institute of Oceanography and Fisheries
  • El Sayed H. El Ashry
    • Department of Chemistry, Faculty of ScienceAlexandria University
Original Paper

DOI: 10.1007/s00894-009-0472-7

Cite this article as:
Eddy, N.O., Ibok, U.J., Ebenso, E.E. et al. J Mol Model (2009) 15: 1085. doi:10.1007/s00894-009-0472-7

Abstract

The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (EHOMO and ELUMO), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.

Keywords

Corrosion of mild steelInhibitionQuantum chemical study

Copyright information

© Springer-Verlag 2009