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

  • Nnabuk O. Eddy
  • Udo J. Ibok
  • Eno E. Ebenso
  • Ahmed El Nemr
  • El Sayed H. El Ashry
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


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.


Corrosion of mild steelInhibitionQuantum chemical study

Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Nnabuk O. Eddy
    • 1
  • Udo J. Ibok
    • 2
  • Eno E. Ebenso
    • 3
  • Ahmed El Nemr
    • 4
  • El Sayed H. El Ashry
    • 5
  1. 1.Department of ChemistryAhmadu Bello UniversityZariaNigeria
  2. 2.Department of ChemistryUniversity of CalabarCalabarNigeria
  3. 3.Department of ChemistryNorth West University (Mafikeng Campus)MmabathoSouth Africa
  4. 4.Environmental DivisionNational Institute of Oceanography and FisheriesAlexandriaEgypt
  5. 5.Department of Chemistry, Faculty of ScienceAlexandria UniversityAlexandriaEgypt