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Combining Experimental and Quantum Chemical Study of 2-(5-Nitro-1,3-Dihydro Benzimidazol-2-Ylidene)-3-Oxo-3-(2-Oxo-2H-Chromen-3-yl) Propanenitrile as Copper Corrosion Inhibitor in Nitric Acid Solution
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作者 Mougo André Tigori Aboudramane Koné +3 位作者 Bamba Souleymane Doumadé Zon Drissa Sissouma Paulin Marius Niamien 《Open Journal of Physical Chemistry》 CAS 2022年第4期47-70,共24页
Due to acidic solutions aggressiveness, corrosion inhibitors use is considered to be one the most practical methods to delay metals dissolution in the said solutions. In this study benzimidazolyl derivative namely 2-c... Due to acidic solutions aggressiveness, corrosion inhibitors use is considered to be one the most practical methods to delay metals dissolution in the said solutions. In this study benzimidazolyl derivative namely 2-cyanochalcones 2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-3-oxo-3-(2-oxo-2H-chromen-3-yl) propanenitrile which was synthesized was then applied as a corrosion inhibitor for copper in 1 M HNO<sub>3</sub> solution. The inhibition action of this molecule was evaluated by gravimetric and density functional theory (DFT) methods. It was found experimentally that this compound has a better inhibition performance and its adsorption on copper surface follows Langmuir adsorption isotherm. This adsorption evolves with temperature and inhibitor concentration, it is endothermic and occurs spontaneously with an increase in disorder. Corrosion kinetic parameters analysis supported by Adejo-Ekwenchi model revealed the existence of both physisorption and chemisorption. DFT calculations related that compound adsorption on copper surface is due to its electron donating and accepting capacity. The reactive regions specifying the electrophilic and nucleophilic attack sites were analyzed using Fukui and dual descriptor functions. Experimental results obtained were compared with the theoretical findings. 展开更多
关键词 2-Cyanochalcones2-(5-Nitro-1 3-Dihydrobenzimidazol-2-Ylidene)-3-Oxo-3-(2-Oxo-2H-Chromen-3-Yl) propanenitrile Copper HNO3 Solution Gravimetric Density Functional Theory
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