Tigori, Mougo André and Kouyaté, Amadou and Kouakou, Victorien and Niamien, Paulin Marius and Trokourey, Albert (2020) Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations. Open Journal of Physical Chemistry, 10 (03). pp. 139-157. ISSN 2162-1969
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Abstract
The theoretical study of chlorpropamide, tolazamide and glipizide was carried out by the Density Functional Theory (DFT) at B3LYP/6-31G(d) level. This study made it possible to determine the global reactivity parameters in order to better understand the interactions between the molecules studied and the copper surface. Then, the determination of local reactivity indices (Fukui functions and dual descriptor) on these molecules resulted in the precision on the most probable centers of nucleophilic and electrophilic attacks within each molecule. The results obtained, show that chloropropamide, tolazamide and glipizide can be good inhibitors against copper corrosion. Thus, the mechanism of copper corrosion inhibition of these compounds in nitric acid solution has been explained by means of theoretical calculations.
Item Type: | Article |
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Subjects: | Research Asian Plos > Chemical Science |
Depositing User: | Unnamed user with email support@research.asianplos.com |
Date Deposited: | 20 May 2023 07:13 |
Last Modified: | 13 Jul 2024 13:25 |
URI: | http://global.archiveopenbook.com/id/eprint/903 |