Theoretical Evaluation of Some Compounds with Antifungal Effect as Corrosion Inhibitors for Copper in Nitric Acid Solution: DFT Calculations

Cissé M’Bouillé, M. A. Tigori, M. L. Doumbia, P. Niamien, M. Touhami, M. Sfaira
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引用次数: 1

Abstract

Quantum chemical calculations based on Density Functional Theory (DFT) at the B3LYP/6-31G (d,p) basis set were used to study the inhibition performance of four antifungal organic molecules in copper corrosion in 1M nitric acid solution. The quantum chemical descriptors analysis shows that the investigated compounds have good inhibitory abilities in combating copper corrosion. It results that the inhibition efficiency of these molecules is a function of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and the energy gap. The inhibition performance of these molecules increases when the energy gap decreases. Finally, the areas containing N, S and C atoms are the most likely sites to bind to the copper surface either by donating or receiving electrons.
硝酸溶液中对铜具有抑菌作用的化合物的理论评价:DFT计算
基于密度泛函理论(DFT)在B3LYP/6-31G (d,p)基集上的量子化学计算,研究了4种抗真菌有机分子对1M硝酸溶液中铜腐蚀的抑制性能。量子化学描述子分析表明,所研究的化合物具有良好的抗铜腐蚀能力。结果表明,这些分子的抑制效率是最高占据分子轨道(HOMO)、最低未占据分子轨道(LUMO)和能隙的函数。这些分子的抑制性能随着能隙的减小而增强。最后,含有N, S和C原子的区域是最有可能通过提供或接收电子与铜表面结合的位置。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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