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Synthesis, experimental and theoretical characterization with inhibitor activity for 1,2,4-traizaol derivatives

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Title Synthesis, experimental and theoretical characterization with inhibitor activity for 1,2,4-traizaol derivatives
 
Creator Omer, Rebaz A
Koparir, Pelin
Koparir, Metin
 
Subject Synthesis
Density function theory
4-phenyl-5-(thiophene-2-yl)-4H-1,2,4-triazole-3-thiol
4-ethyl-5-(thiophene- 2-yl)-4H-1,2,4-triazole-3-thiol
Corrosion Inhibitory Activity
Electronic Properties
 
Description 1278- 1287
This study aims to synthesize and identify both theoretically and experimentally 4-phenyl-5-(thiophene-2-yl)-4H-1,2,4-
triazole-3-thiol and 4-ethyl-5-(thiophene-2-yl)-4H-1,2,4-triazole-3-thiol compounds. Experimentally, FT-IR and NMR
techniques have been used to characterize the synthesized compounds. The density functional theory with the basis set of ccpVDZ
have been utilized for measuring the molecular geometry, vibrational frequencies, and gauge including atomic orbital
(GIAO) 1H and 13C NMR chemical shifts of the title compound in the ground state. The results have shown that the
optimized geometry replicate the theoretical vibrations and the calculated chemical shift in line with the experimental values
are in good harmony. B3LYP/cc-pVDZ was applied to the aforementioned compound to find different parameters such as
the energy of the highest occupied and lower unoccupied molecular orbital (EHOMO and ELUMO), moreover, the bandgap
energy (ΔE) and the dipole moment (μ) are calculated for the corrosion efficacy of organic compounds whose molecular
geometry and electronic properties have been previously studied. Properties such as hardness (ɳ), softness (σ),
electronegativity (χ) values are computed using the respective measurements to investigate the inhibitor activity of the
compound. The fraction of transferred electrons (ΔN) is also calculated, which determined the interaction between the iron
surface and the organic compounds. Corrosion inhibitor behavior can therefore be predicted without an experimental study.
The findings of the calculations show good relation between organic-based corrosion inhibitors and quantum chemical
parameters process.
 
Date 2022-12-15T05:50:23Z
2022-12-15T05:50:23Z
2022-12
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/61016
https://doi.org/10.56042/ijc.v61i12.69443
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.61(12) [Dec 2022]