Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations  

作　　者：Mougo André Tigori Amadou Kouyaté Victorien Kouakou Paulin Marius Niamien Albert Trokourey Mougo André Tigori;Amadou Kouyaté;Victorien Kouakou;Paulin Marius Niamien;Albert Trokourey(UFR Environnement, Université Jean Lorougnon Guédé, Daloa, Côte d’Ivoire;Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, Abidjan, Côte d’Ivoire)

机构地区：[1]UFR Environnement, Université Jean Lorougnon Guédé, Daloa, Cô te d’Ivoire [2]Laboratoire de Chimie Physique, Université Félix Houphouë t Boigny, Abidjan, Cô te d’Ivoire

出　　处：《Open Journal of Physical Chemistry》2020年第3期139-157,共19页物理化学期刊（英文）

摘　　要：The theoretical study of chlorpropamide, tolazamide and glipizide was carried out by the </span><span style="font-family:Verdana;">Density Functional Theory </span><span style="font-family:Verdana;">(DFT) at B3LYP/6-31G(d) level. This study</span></span><span style="font-family:""> </span><span style="font-family:Verdana;">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 </span><span style="font-family:Verdana;">on </span><span style="font-family:Verdana;">the most probable center</span><span style="font-family:Verdana;">s </span><span style="font-family:Verdana;">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 </span><span style="font-family:Verdana;">by means of theoretical calculations</span><span style="font-family:Verdana;">.The theoretical study of chlorpropamide, tolazamide and glipizide was carried out by the </span><span style="font-family:Verdana;">Density Functional Theory </span><span style="font-family:Verdana;">(DFT) at B3LYP/6-31G(d) level. This study</span></span><span style="font-family:""> </span><span style="font-family:Verdana;">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 </span><span style="font-family:Verdana;">on </span><span style="font-family:Verdana;">the most probable center</span><span style="font-family:Verdana;">s </span><span style="font-family:Verdana;">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 </span><span style="font-family:Verdana;">by means of theoretical calculations</span><span style="font-family:Verdana;">.

关 键 词：CHLORPROPAMIDE Tolazamide GLIPIZIDE Density Functional Theory Copper Corrosion 

分 类 号：O62[理学—有机化学]