Computational Study of Some Heterocyclic Compounds as Anti-corrosion Agents for  Aluminum using DFT Method

Manal Ahmed Erteeb; Farah Mahmoud; Abdulsatar S. kareem

doi:10.9734/irjpac/2022/v23i430469

Research Article Open access CC BY 4.0

Computational Study of Some Heterocyclic Compounds as Anti-corrosion Agents for Aluminum using DFT Method

Manal Ahmed Erteeb, Farah Mahmoud, Abdulsatar S. kareem

International Research Journal of Pure and Applied Chemistry · pp. 16–22 · Published 3 Aug 2022

10.9734/irjpac/2022/v23i430469

Abstract

DFT Calculations were performed on Oxazole, Pyrazole, Imidazole, Isoxazole, Thiazole and Isothiazole as corrosion inhibitors for Al with full optimization of geometries in DFT-B3LYP/6-31 G*Level (d, P( to find a relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest molecular orbital that is occupied (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO–HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index. In order to know the relationship of molecular structure and corrosion inhibition on surface of the quantum chemical parameters, boundary orbital's isothiazole has been found the highest anti-corrosion efficiency as compared to other.

Al DFT corrosion heterocyclic compounds inhibitor

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Manal Ahmed Erteeb, Farah Mahmoud, Abdulsatar S. kareem (2022). Computational Study of Some Heterocyclic Compounds as Anti-corrosion Agents for Aluminum using DFT Method. International Research Journal of Pure and Applied Chemistry , 16–22. https://doi.org/10.9734/irjpac/2022/v23i430469

Affiliations

Manal Ahmed Erteeb — Department of Chemistry, Higher Institute of Sciences and Technology, Azizia, Libya.
Farah Mahmoud — Department of Chemistry, Higher Institute of Sciences and Technology, Azizia, Libya.
Abdulsatar S. kareem — Department of Chemistry, Higher Institute of Sciences and Technology, Azizia, Libya.

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