Aluminium alloy corrosion prevention in 1M HCl via novel 1,2,3-triazole-aromatic acetamide molecular conjugates: Effect of the substituent and DFT study

IF 4.7 2区 化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-04-11 DOI:10.1016/j.molstruc.2025.142168
Nadjet Rezki , Jiyaul Haque , Ateyatallah Aljuhani , Wan Mohd Norsani Wan Nik , WMKWM Ikhmal , Mumtaz A. Quraishi , Mohamed R Aouad
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Abstract

In this work, an efficient click elaboration of three 1,2,3-triazole-acetamide molecular hybrids as promising corrosion inhibitors was synthesized through the Cu(I) azide alkyne cycloaddition approach (CuAAC) of the focused 1,1-diphenylprop-2-yn-1-ol with some specific phenylacetamide azides. To accurately characterize the click products HTPs, several NMR-spectroscopic approaches were used, including 1H and 13C NMR as well as CHN analysis. The novel developed products were investigated for their corrosion efficiency for aluminium alloy (Al alloy) in 1M HCl using chemical, electrochemical, surface analysis and density functional theory method. The corrosion studies reveal in presence of triazole-acetamide derivative obtained a maximum 85 % inhibition efficiency. The investigated HTPs compound act as predominant cathodic corrosion inhibitor. FTIR, SEM and EDX results support the creation of a layer of protection on the surface of the metal. DFT results supported the experimental results, reveals that the presence of substituent on benzene ring: fluorine atom decreases corrosion inhibition, whereas nitro group increases the corrosion inhibition performance of 1,2,3-triazole-acetamide.

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新型1,2,3-三唑-芳族乙酰胺分子偶联物在1M HCl中对铝合金的防腐作用:取代基和DFT的影响研究
在这项工作中,通过 Cu(I) 叠氮烷基炔环加成法 (CuAAC),将 1,1- 二苯基丙-2-炔-1-醇与一些特定的苯基乙酰胺叠氮化物高效地单击合成了三种 1,2,3- 三唑-乙酰胺分子杂化物,它们是很有前途的缓蚀剂。为了准确表征点击产物 HTP,使用了多种核磁共振光谱方法,包括 1H 和 13C NMR 以及 CHN 分析。使用化学、电化学、表面分析和密度泛函理论方法研究了所开发的新产品在 1M HCl 中对铝合金(Al alloy)的腐蚀效率。腐蚀研究表明,在三唑乙酰胺衍生物存在的情况下,抑制效率最高可达 85%。所研究的 HTPs 化合物是主要的阴极腐蚀抑制剂。傅立叶变换红外光谱(FTIR)、扫描电镜(SEM)和乙二胺四乙酸(EDX)结果表明,在金属表面形成了一层保护层。DFT 结果支持实验结果,表明苯环上取代基(氟原子)的存在会降低 1,2,3 三唑乙酰胺的缓蚀性能,而硝基则会提高其缓蚀性能。
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来源期刊
Journal of Molecular Structure
Journal of Molecular Structure 化学-物理化学
CiteScore
7.10
自引率
15.80%
发文量
2384
审稿时长
45 days
期刊介绍: The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.
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