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

Autor:	Julian Cruz-Borbolla, Rosa L. Camacho-Mendoza, Leticia Feria, Luis Ángel Zárate-Hernández, José G. Alvarado-Rodríguez
Rok vydání:	2022
Předmět:	Corrosion Inorganic Chemistry Computational Theory and Mathematics Static Electricity Organic Chemistry Quantitative Structure-Activity Relationship Adsorption Physical and Theoretical Chemistry Density Functional Theory Catalysis Computer Science Applications
Zdroj:	Journal of Molecular Modeling. 28
ISSN:	0948-5023 1610-2940
Popis:	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).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70051ef78cdc4624d00dc79503209d31 https://doi.org/10.1007/s00894-022-05240-6 Zobrazit plný text záznamu Full text from SpringerLink