Electrochemical and QTAIM Evaluation of Anticorrosive Properties of bis(1,4-Isomeric Pyridine Thiosemicarbazides) in Acidic Media

bis(1,4-Isomeric pyridine thiosemicarbazides) (P 2 ) was synthesized and the protection performance of P 2 on the corrosion of AA1005 alloy in acidic solution was evaluated using potentiodynamic polarization and electrochemical impedance spectroscopy. Inhibition efficiency of prepared inhibitor increases as inhibitor concentration increases. It was shown that the adsorption of P 2 on the surface of the aluminum takes place through both physical and chemical adsorption. Experimental results prove that inhibitor is of mixed type. The best fit to the experimental results was obtained using Langmuir adsorption isotherm. Meanwhile, quantum chemical calculations give evidence to experimental results. Analysis of the QTAIM results shows that the sulfur and oxygen atoms have important roles in local charge and energy transfer in parallel/ perpendicular directions of these molecular systems. All the studied methods are showing good correlation with each other.