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Theoretical determination of corrosion inhibitor activities of 4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol-thione tautomerism

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Title Theoretical determination of corrosion inhibitor activities of 4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol-thione tautomerism
 
Creator Koparir, Pelin
Omer, Rebaz Anwar
Karatepe, Arzu
Ahmed, Lana Omer
 
Subject 1,2,3 Triazole
DFT
Corrosion Inhibitor Activity
Tautomerism
 
Description 75-81
Using the density functional method B3LYP/6-311G(d,p) calculations, the inhibitor activity of 4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol tautomerism against corrosion of neutral copper surfaces has been investigated. Among the inhibitors tested, the 4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol inhibitor has the inhibition performance for both forms (thiol and thione). Quantum chemical parameters that are correlated to the inhibition efficiency including highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital, (LUMO), energy bandgap (ΔE), electronegativity (χ), Hardness (ɳ), softness (σ), dipole moment (μ), the fraction of the electrons transferred (ΔE), and Total energy (TE) has been calculated. In addition, the adsorption of inhibitors on the neutral copper surface reveals that nitrogen adsorption is preferred over sulfur adsorption. The results show that the thione form has the highest inhibitor compared to the thiol form.
 
Date 2022-04-25T09:58:10Z
2022-04-25T09:58:10Z
2022-01
 
Type Article
 
Identifier 0975-0991 (Online); 0971-457X (Print)
http://nopr.niscair.res.in/handle/123456789/59574
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJCT Vol.29(1) [January 2022]