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首页> 外文期刊>Arabian Journal for Science and Engineering >Understanding the Influence of Electron‑Donating and Electron‑Withdrawing Substituents on the Anticorrosive Properties of Imidazole: A Quantum‑Chemical Approach
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Understanding the Influence of Electron‑Donating and Electron‑Withdrawing Substituents on the Anticorrosive Properties of Imidazole: A Quantum‑Chemical Approach

机译：了解电子给体和吸电子取代基对咪唑防腐性能的影响：一种量子化学方法

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摘要

The nature and position of electron-donating and electron-withdrawing substituents are believed to play a major role on thecorrosion inhibition properties in small organic molecules. In this study, the substituent effect on the imidazoles anticorrosiveproperties has been explored theoretically using the density functional theory performed at the B3LYP/6-311++G(d,p) level.A wide spectrum of substituents including NH_2,COOH, I, Br, Cl, F, CN, F, OH, OCH_3,NO_2,C6H_5and SH groups has beenexplored in the aqueous medium, and the different possible substitution positions have been investigated. Frontier molecularorbitals and quantum-chemical reactivity descriptors were calculated for the neutral and protonated forms of imidazole derivative.While the energy gaps, electronegativity and global hardness values showed a very good agreement with the corrosioninhibition performance reported from previous experimental work for imidazoles, the electrophilicity and molecular volumeparameters were found less consistent. This study concluded that the amino and nitro groups, in particular those at C2 andC4 positions, exhibit prominent corrosion inhibition performance. The electron-releasing phenyl and methoxy substituentscould also play a potential role in enhancing the anticorrosive properties of imidazole.
机译：据信供电子和吸电子取代基的性质和位置对有机小分子的腐蚀抑制性能起主要作用。在这项研究中，使用B3LYP / 6-311 ++ G（d，p）水平进行的密度泛函理论研究了取代基对咪唑防腐性能的影响。包括NH_2，COOH，I，在水性介质中探索了Br，Cl，F，CN，F，OH，OCH_3，NO_2，C6H_5和SH基团，并研究了不同的可能取代位置。计算了咪唑衍生物的中性和质子化形式的前沿分子轨道和量子化学反应性描述子，尽管能隙，电负性和整体硬度值与以前的咪唑实验研究报告的缓蚀性能，亲电性和发现分子体积参数不一致。这项研究得出的结论是，氨基和硝基，特别是在C2和C4位置的氨基和硝基，表现出显着的缓蚀性能。释放电子的苯基和甲氧基取代基也应在增强咪唑的防腐性能中起潜在作用。

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