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

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Title Statement <strong>Theoretical determination of corrosion inhibitor activities of 4-allyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol-thione tautomerism</strong>
 
Added Entry - Uncontrolled Name OMER, REBAZ ANWAR; koya university
Koparir, Pelin
karatepe, Arzu
Ahmed, Lana
Firat University, Faculty of Science, Department of Chemistry, 23169 Elazig, Turkiye
 
Uncontrolled Index Term 1,2,3 Triazole; DFT; Corrosion Inhibitor Activity; Tautomerism
 
Summary, etc. <p><span>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.</span></p>
 
Publication, Distribution, Etc. Indian Journal of Chemical Technology (IJCT)
2022-07-12 00:00:00
 
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http://op.niscair.res.in/index.php/IJCT/article/view/51231
 
Data Source Entry Indian Journal of Chemical Technology (IJCT); ##issue.vol## 29, ##issue.no## 1 (2022): Indian Journal of Chemical Technology
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCT/article/download/51231/465566075
http://op.niscair.res.in/index.php/IJCT/article/download/51231/465566076
http://op.niscair.res.in/index.php/IJCT/article/download/51231/465582053