Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) Surface
The theoretical performance of 4-methoxyphenyl-1,3,4-thiadiazole (AMPT), 2-Amino-5-(4-chlorophenyl)-1,3,4-thiadiazole (ACPT) and 2-amino-5-phenyl-1,3,4-thiadiazole (APT) as inhibitors of iron corrosion was assessed with a view of determining the mechanism of the inhibition process. The reactivity of...
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Iranian Chemical Science and Technologies Association
2023-08-01
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| Series: | Journal of Chemistry Letters |
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| Online Access: | https://www.jchemlett.com/article_175313_e881b229ac534b7a27f6c779c208d964.pdf |
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| author | Thomas Nyijime Habibat Chahul Abdullahi Ayuba FATER IORHUNA |
| author_facet | Thomas Nyijime Habibat Chahul Abdullahi Ayuba FATER IORHUNA |
| author_sort | Thomas Nyijime |
| collection | DOAJ |
| description | The theoretical performance of 4-methoxyphenyl-1,3,4-thiadiazole (AMPT), 2-Amino-5-(4-chlorophenyl)-1,3,4-thiadiazole (ACPT) and 2-amino-5-phenyl-1,3,4-thiadiazole (APT) as inhibitors of iron corrosion was assessed with a view of determining the mechanism of the inhibition process. The reactivity of the molecules with the computed descriptors was explored in order to define and correlate calculations that take into account a number of several global descriptors. Results obtained by calculating adsorption or binding energies were in good agreement with the experimentally reported results elsewhere. Regarding the computed adsorption or binding energies, their generally low values inferred that the compounds are poorly adsorbed onto the surface of Fe through Van der Waals forces and as a result obey the mechanism of physical adsorption. In order to analyze local reactivity parameters, first- and second-order condensed Fukui functions were used. Simulations involving the adsorbed molecules on Fe (1 1 0) surface were carried out through quench dynamic simulations, and the mechanism of physical adsorption was established with 4-methoxyphenyl-1,3,4-thiadiazole (AMPT), which has proven to be a more effective inhibitor on the Fe surface than 2-amino-5-(4-chlorophenyl)-1,3,4-thiadiazole and 2-Amino-5-phenyl-1,3,4-thiadiazole (APT). Fukui indices values revealed that the active sites were found to be located on the molecules heteroatoms (Sulphur and Nitrogen). |
| format | Article |
| id | doaj-art-a60a47cce374417a84dd3b7b19e9a1f4 |
| institution | OA Journals |
| issn | 2821-0123 2717-1892 |
| language | English |
| publishDate | 2023-08-01 |
| publisher | Iranian Chemical Science and Technologies Association |
| record_format | Article |
| series | Journal of Chemistry Letters |
| spelling | doaj-art-a60a47cce374417a84dd3b7b19e9a1f42025-08-20T01:55:50ZengIranian Chemical Science and Technologies AssociationJournal of Chemistry Letters2821-01232717-18922023-08-0142869410.22034/jchemlett.2023.391124.1110175313Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) SurfaceThomas Nyijime0Habibat Chahul1Abdullahi Ayuba2FATER IORHUNA3Department of Chemistry, Faculty of Physical science, Federal University of Agriculture, MakurdiDepartment of Chemistry, Federal University of Agriculture, Makurdi, NigeriaDepartment of Pure and Industrial Chemistry, Faculty of Physical Science, Bayero University KanoBayero University Kano, NigeriaThe theoretical performance of 4-methoxyphenyl-1,3,4-thiadiazole (AMPT), 2-Amino-5-(4-chlorophenyl)-1,3,4-thiadiazole (ACPT) and 2-amino-5-phenyl-1,3,4-thiadiazole (APT) as inhibitors of iron corrosion was assessed with a view of determining the mechanism of the inhibition process. The reactivity of the molecules with the computed descriptors was explored in order to define and correlate calculations that take into account a number of several global descriptors. Results obtained by calculating adsorption or binding energies were in good agreement with the experimentally reported results elsewhere. Regarding the computed adsorption or binding energies, their generally low values inferred that the compounds are poorly adsorbed onto the surface of Fe through Van der Waals forces and as a result obey the mechanism of physical adsorption. In order to analyze local reactivity parameters, first- and second-order condensed Fukui functions were used. Simulations involving the adsorbed molecules on Fe (1 1 0) surface were carried out through quench dynamic simulations, and the mechanism of physical adsorption was established with 4-methoxyphenyl-1,3,4-thiadiazole (AMPT), which has proven to be a more effective inhibitor on the Fe surface than 2-amino-5-(4-chlorophenyl)-1,3,4-thiadiazole and 2-Amino-5-phenyl-1,3,4-thiadiazole (APT). Fukui indices values revealed that the active sites were found to be located on the molecules heteroatoms (Sulphur and Nitrogen).https://www.jchemlett.com/article_175313_e881b229ac534b7a27f6c779c208d964.pdfquench dynamic simulationphysical adsorptioniron surfacethiadiazole moleculecorrosion inhibitor |
| spellingShingle | Thomas Nyijime Habibat Chahul Abdullahi Ayuba FATER IORHUNA Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) Surface Journal of Chemistry Letters quench dynamic simulation physical adsorption iron surface thiadiazole molecule corrosion inhibitor |
| title | Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) Surface |
| title_full | Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) Surface |
| title_fullStr | Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) Surface |
| title_full_unstemmed | Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) Surface |
| title_short | Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110) Surface |
| title_sort | theoretical study of interaction between thiadiazole derivatives on fe 110 surface |
| topic | quench dynamic simulation physical adsorption iron surface thiadiazole molecule corrosion inhibitor |
| url | https://www.jchemlett.com/article_175313_e881b229ac534b7a27f6c779c208d964.pdf |
| work_keys_str_mv | AT thomasnyijime theoreticalstudyofinteractionbetweenthiadiazolederivativesonfe110surface AT habibatchahul theoreticalstudyofinteractionbetweenthiadiazolederivativesonfe110surface AT abdullahiayuba theoreticalstudyofinteractionbetweenthiadiazolederivativesonfe110surface AT fateriorhuna theoreticalstudyofinteractionbetweenthiadiazolederivativesonfe110surface |