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

The interaction and corrosion inhibition properties of 2-aminobenzothiazole and its different configurations on steel in 1 M H2SO4 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.