title: Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.
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 (E (HOMO) and E (LUMO)), 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.
authors.affiliation: Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria. nabukeddy@yahoo.com
authors.forename: Nnabuk O
authors.initials: NO
authors.lastname: Eddy
authors.forename: Udo J
authors.initials: UJ
authors.lastname: Ibok
authors.forename: Eno E
authors.initials: EE
authors.lastname: Ebenso
authors.forename: Ahmed
authors.initials: A
authors.lastname: El Nemr
authors.forename: El Sayed H
authors.initials: el SH
authors.lastname: El Ashry
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D003343:Corrosion; D011789:Quantum Theory; D013232:Steel / Q000737:chemistry*; D013464:Sulfuric Acids / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D013464:Sulfuric Acids; D013232:Steel; C033158:sulfuric acid