Tigori, Mougo André and Mamadou, Yeo and Allou, N’guadi Blaise and Niamien, Paulin Marius (2023) A Density Functional Theory Study to Analyze the Inhibition Potential of Some Antidepressant Molecules on Metal Corrosion in Acidic Media. International Journal of Chemistry, 15 (1). p. 31. ISSN 1916-9698
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Abstract
The use of therapeutic molecules in corrosion inhibition field contributes to environment preservation. In this context that this current work applies quantum chemical method to study the interaction between some metals and four compounds with antidepression effect. Which compounds are clomipramine, imipramine, amoxapine and iproniazide. The inhibition properties of these compounds in acidic media were evaluated by density functional theory (DFT) with B3LYP functional in 6-31G(d,p) basis set. It was proved that these compounds have a strong electron donating and accepting capacity. This capacity is influenced by their substituents. The low energy gap (DE) values obtained denote that these molecules are highly reactive and can form coordination bonds for the establishment of a barrier on metal surface that could reduce corrosion process. Reactivity sites prediction were carried out by Fukui functions ( fk+, fk- ) and dual descriptor (∆fkr) ,it appears that the centers of nucleophilic attacks are in general nitrogen (N) atoms whereas the centers of electrophilic attacks are only carbon atoms (C).
Item Type: | Article |
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Subjects: | East India Archive > Chemical Science |
Depositing User: | Unnamed user with email support@eastindiaarchive.com |
Date Deposited: | 19 Apr 2023 08:14 |
Last Modified: | 16 Sep 2024 10:31 |
URI: | http://ebooks.keeplibrary.com/id/eprint/891 |