Molecular modeling and quantitative structure–property relationships (QSPRs) of purine derivatives as corrosion inhibitor in acid medium

Molecular modeling and quantitative structure–property relationships (QSPRs) of purine derivatives as corrosion inhibitor in acid medium

The corrosion inhibition potential of purine and its twelve derivatives was theoretically investigated. Their chemical descriptors: dipole moments, softness, electronegativity, chemical hardness, molecular weight in conjunction with the electronic parameters such as, EHOMO (highest occupied molecula...

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Bibliographic Details
Main Authors: B.T. Ogunyemi, D.F. Latona, I.A. Adejoro
Format: Article
Language:English
Published: Elsevier 2020-07-01
Series:Scientific African
Subjects:
Corrosion inhibition
QSPRs
Purine
DFT calculation
Online Access:http://www.sciencedirect.com/science/article/pii/S2468227620300740

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