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

• 作者: Albert Trokourey Amadou Kouyaté Mougo André Tigori Paulin Marius Niamien Victorien Kouakou
• 来源期刊: 物理化学期刊(英文)
• 学科: 化学
• 关键词: CHLORPROPAMIDE Tolazamide GLIPIZIDE Density Functional Theory Copper Corrosion
• 年，卷（期）: 2020,（3）
• 页码范围: 139-157
• 页数: 19页
• 分类号: O62

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;">.