Senegalensis叶提取物中部分分离化学物质作为铝缓蚀剂的分子性质计算研究

A. Ayuba, M. Abubakar
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引用次数: 2

摘要

本工作描述了使用三种选定的化学成分(5-甲基二氢黄酮、5-甲基黄酮和甲氧基萘丁酮)对铝的缓蚀计算方法,据报道,这些化学成分是从塞内加尔的叶子提取物中获得的。量子化学计算包括EHOMO、ELUMO、能隙(ΔE)、电负性(χ)、整体硬度(η)和从抑制剂分子转移到铝表面的电子分数(ΔN)。通过福井指数评价了局部反应位点,该指数解释了这些组分的结构特征对亲电和亲核攻击点的影响。所得化合物在量子化学参数上的相似性表明,分子的吸附强度主要由分子大小而不是电子结构参数决定。Fukui指数表明,抑制剂分子与Al(10)表面的相互作用点是通过抑制剂分子中富含pi电子的芳香碳原子和烷酮官能团的氧原子。通过Forcite猝灭分子动力学模拟了抑制剂分子在Al(110)表面的吸附行为。这些化合物的吸附能相对较低,均服从物理吸附机理。
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Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor
The present work describes the computational methods for the corrosion inhibition of aluminium using three selected chemical constituents (5-methyldihydroflavasperone, 5-methylflavasperone and methoxylated naphthyl butanone) reportedly obtained from the leaves extract of Guirea senegalensis. Quantum chemical calculations including EHOMO, ELUMO, energy gap (ΔE), electronegativity (χ), global hardness (η) and fraction of electrons transfer from the inhibitor molecule to the aluminium surface (ΔN) were calculated. The local reactive sites through Fukui indices which explain the effect of structural features of these components in relation to electrophilic and nucleophilic point of attack were evaluated. The similarities in quantum chemical parameters for the compounds obtained revealed that the adsorption strengths of the molecules will be mostly determined by molecular size rather than electronic structure parameters. Fukui indices showed that the point of interaction of inhibitor molecule with the Al(l10) surface were through aromatic carbon atom rich in pi-electrons and oxygen atom of the alkanone functional group in the inhibitor molecules. Molecular dynamics simulations describing the adsorption behavior of the inhibitor molecule on Al(110) surface through Forcite quench molecular dynamics were carried out. The compounds were found to all obey the mechanism of physical adsorption because of their relatively low adsorption energies.
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来源期刊
Songklanakarin Journal of Science and Technology
Songklanakarin Journal of Science and Technology Multidisciplinary-Multidisciplinary
CiteScore
1.10
自引率
0.00%
发文量
0
审稿时长
25 weeks
期刊介绍: Songklanakarin Journal of Science and Technology (SJST) aims to provide an interdisciplinary platform for the dissemination of current knowledge and advances in science and technology. Areas covered include Agricultural and Biological Sciences, Biotechnology and Agro-Industry, Chemistry and Pharmaceutical Sciences, Engineering and Industrial Research, Environmental and Natural Resources, and Physical Sciences and Mathematics. Songklanakarin Journal of Science and Technology publishes original research work, either as full length articles or as short communications, technical articles, and review articles.
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