TITLE:
Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations
AUTHORS:
Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey
KEYWORDS:
Chlorpropamide, Tolazamide, Glipizide, Density Functional Theory, Copper Corrosion
JOURNAL NAME:
Open Journal of Physical Chemistry,
Vol.10 No.3,
August
3,
2020
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.