A Density Functional Theory Study to Analyze the Inhibition Potential of Some Antidepressant Molecules on Metal Corrosion in Acidic Media

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).