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http://dx.doi.org/10.1016/j.jiec.2014.11.018

Quantum chemical and experimental investigations on inhibitory behavior of amino-imino tautomeric equilibrium of 2-aminobenzothiazole on steel corrosion in H2SO4 solution  

Danaee, I. (Abadan Faculty of Petroleum Engineering, Petroleum University of Technology)
Gholami, M. (Abadan Faculty of Petroleum Engineering, Petroleum University of Technology)
RashvandAvei, M. (Department of Chemistry, K.N. Toosi University of Technology)
Maddahy, M.H. (Abadan Faculty of Petroleum Engineering, Petroleum University of Technology)
Publication Information
Journal of Industrial and Engineering Chemistry / v.26, no., 2015 , pp. 81-94 More about this Journal
Abstract
The interaction and corrosion inhibition properties of 2-aminobenzothiazole and its different configurations on steel in $1M\;H_2SO_4$ were studied by electrochemical and computational calculations. A quantum chemical approach was used to calculate electronic properties of 2-ABT and its different configurations to ascertain the relationship between inhibitive effect and molecular structure. The quantitative structure activity relationship approach was also used to correlate the quantum chemical parameters with experimentally determined inhibition efficiencies. Polarization studies showed that 2-ABT blocked the electrode surface by the adsorption of inhibitor molecules obeying Langmuir isotherm. In addition, the activation and thermodynamic parameters of adsorption were calculated.
Keywords
Aminobenzothiazole; Inhibitor; Quantum; QSAR; Langmuir;
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