Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl.
Experimental aspect of the inhibition of the corrosion of mild steel by oxaldehydes was carried out using gravimetric, gasometric and thermometric methods while the theoretical studies were carried out using quantum chemical principle and quantitative structure activity relation (QSAR) approaches. The results obtained indicated that the studied oxaldehydes are good inhibitors for the corrosion of mild steel in HCl solutions. The adsorption of the inhibitors on mild steel surface is spontaneous, exothermic and is consistent with the assumptions of Langmuir adsorption isotherm. Excellent correlations were found between the calculated quantum chemical parameters and experimental inhibition efficiencies of the studied compounds. Correlations between theoretical and experimental inhibition efficiencies (for the different Hamiltonians, namely, PM6, PM3, AM1, RM1 and MNDO) were very close to unity. Condensed Fukui function and condensed softness have been used to determine the sites for electrophilic and nucleophilic attacks on each of the inhibitors.
Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria. nabukeddy@yahoo.com
Nnabuk Okon
NO
Eddy
Benedict I
BI
Ita
D000042:Absorption; D000447:Aldehydes / Q000737:chemistry*; D001573:Benzoin / Q000737:chemistry; D003343:Corrosion; D006851:Hydrochloric Acid / Q000009:adverse effects*; D008962:Models, Theoretical; D010658:Phenylglyoxal / Q000031:analogs & derivatives / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013232:Steel / Q000737:chemistry; D013696:Temperature; D013816:Thermodynamics
D000447:Aldehydes; D013232:Steel; D001573:Benzoin; D010658:Phenylglyoxal; D006851:Hydrochloric Acid; C006697:benzil