On the relationship between corrosion inhibiting effect and molecular structure of 2,5-bis(n-pyridyl)-1,3,4-thiadiazole derivatives in acidic media: Ac impedance and DFT studies |
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| Authors: | F Bentiss B Mernari M Traisnel H Vezin M Lagrenée |
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| Affiliation: | aLaboratoire de Chimie de Coordination et d’Analytique (LCCA), Faculté des Sciences, Université Chouaib Doukkali, B.P. 20, M-24000 El Jadida, Morocco;bUnité Matériaux et Transformations (UMET), Ingénierie des Systèmes Polymères, CNRS UMR 8207, ENSCL, B.P. 90108, F-59652 Villeneuve d’Ascq Cedex, France;cLaboratoire de Spectrochimie Infrarouge et Raman (LASIR), UMR-CNRS 8516, Université des Sciences et Technologies de Lille, Bâtiment C5, F-59655 Villeneuve d’Ascq Cedex, France;dUnité de Catalyse et de Chimie du Solide (UCCS), UMR-CNRS 8181, ENSCL, B.P. 90108, F-59652 Villeneuve d’Ascq Cedex, France |
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| Abstract: | The inhibition properties of 2,5-bis(n-pyridyl)-1,3,4-thiadiazoles (n-PTH) on corrosion of mild steel in different acidic media (1 M HCl, 0.5 M H2SO4 and 1 M HClO4) were analyzed by electrochemical impedance spectroscopy (EIS). The n-PTH derivatives exhibit good inhibition properties in different acidic solutions and the calculated values of  revealed that the adsorption mechanism of n-PTH on steel surface is mainly due to chemisorption. While in 1 M HClO4, both 2-PTH and 4-PTH isomers stimulate the corrosion process especially at low concentrations. Quantum chemical calculations using the density functional theory (DFT) were performed on n-PTH derivatives to determine the relationship between molecular structure and their inhibition efficiencies. The results of the quantum chemical calculations and experimental inhibition efficiency were subjected to correlation analysis and indicate that the inhibition effects of n-PTH may be explained in terms of electronic properties. |
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| Keywords: | A Mild steel A Acidic solutions B EIS C Acid inhibition |
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