New QSPR model for prediction of corrosion inhibition using conceptual density functional theory

• DOI: 10.1007/s00894-022-05240-6
• Publication Date: 2022-07-29T17:25:52Z
• Authors: Rosa L. Camacho-M...; Leticia Feria; Luis Ángel Zárate...; José G. Alvarado-...; Julián Cruz-Borbolla
• Keywords: Corrosion; Static Electricity; Quantitative Structure-Activity Relationship; Adsorption; 02 engineering and technology; 0210 nano-technology; 01 natural sciences; Density Functional Theory; 0104 chemical sciences

Abstract The relationship between structure and corrosion inhibition of a series of twenty-eight quinoline and pyridine derivatives has been established through the investigation of quantum descriptors calculated with PBE/6-311 + + G**method. One quantitative structure-property relationship (QSPR) model was obtained by examining these descriptors using a genetic algorithm approximation method based on a multiple linear regression analysis. The results indicate that the efficiency of corrosion inhibitors is strongly associated with hardness (η), minimal electrostatic potential (ESPmin), and volumen (V) descriptors. Furthermore, the validity of the proposed model is corroborated by an adsorption study on an iron surface Fe(110).