Density Functional Theory and Electrochemical Studies: Structure-Efficiency Relationship on Corrosion Inhibition.

摘要: The relationship between structure and corrosion inhibition of a series 30 imidazol, benzimidazol, pyridine derivatives has been established through the investigation quantum descriptors calculated with PBE/6-311++G**. A quantitative structure–property model was obtained by examination these using genetic functional approximation method based on multiple linear regression analysis. Our results indicate that efficiency inhibitors is strongly associated aromaticity, electron donor ability, molecular volume descriptors. In order to calibrate validate proposed model, we performed electrochemical impedance spectroscopy (EIS) studies imidazole, 2-methylimidazole, benzimidazole, 2-chloromethylbenzimidazole, pyridine, 2-aminopyridine compounds. experimental values for are in good agreement estimated our thus confirming approach represents promising...