QSAR and quantum chemical studies on the inhibition potentials of some amino acids for the corrosion of mild steel in H₂SO₄

Article type: Research Article

Authors: Eddy, Nnabuk O.^{a; *} | Ibok, Udo J.^b | Ita, Benedict I.^b

Affiliations: [a] Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria | [b] Department of Chemistry, University of Calabar, Calabar, Nigeria

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: Experimental studies on the inhibitive and adsorption properties of leucine, alanine and glycine for the corrosion of mild steel in H2SO4 solutions were carried out using weight loss and gasometric methods. The theoretical investigation was carried out using quantum chemical principles. The results obtained indicate that from the experimental studies, inhibition efficiencies correlate with some quantum chemical parameters and with the theoretical inhibition efficiencies (obtained through quantitative structure activity relation). The adsorption of the inhibitors is spontaneous and supports the mechanism of physical adsorption. The site for electrophillic attack is at the carboxyl functional group of the inhibitors.

Keywords: Corrosion, inhibitor, amino acids, DFT and QSAR studies

DOI: 10.3233/JCM-2011-0290

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 11, no. 1-2, pp. 25-43, 2011