氯喹和羟基氯喹衍生物作为生物质缓蚀剂的特性研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-10-24 DOI:10.1016/j.comptc.2024.114938

Rebaz Obaid Kareem , Rebaz Anwar Omer , Yousif Hussein Azeez , Lana Omer Ahmed , Othman Abdulrahman Hamad

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引用次数: 0

摘要

由于腐蚀会对经济和环境造成重大损害，因此必须使用可持续的缓蚀剂。这项工作研究了一系列名称密切相关的化合物的防腐蚀性能：氯喹（S1）、羟基氯喹（S2）、去乙基氯喹（S3）、去乙基羟基氯喹（S4）、双去乙基氯喹（S5）。在 DFT/B3LYP/6-31+G(d,p) 基础上，蒙特卡罗模拟也显示了化合物在 Fe(1 1 0) 上的吸附情况。S1 和 S2 的 HOMO-LUMO、折射率、介电常数和电导率结果表明，正如蒙特卡罗模拟所预测的那样，所有抑制剂都与铁（1 1 0）结合。

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A study on the properties of chloroquine and hydroxychloroquine derivatives as biomass corrosion inhibitors

Since corrosion causes significant economic and environmental damage, sustainable corrosion inhibitors are essential. This work examined the corrosion prevention properties of a series of closely related compounds with names: Chloroquine (S1) Hydroxychloroquine (S2) Desethylchloroquine (S3) Desethylhydroxychloeoquine (S4) Bisdesethylchloroquine (S5). With applying DFT/B3LYP/6-31+G(d,p) foundation, also Monte Carlo simulations showed compound adsorption on Fe(1 1 0). The HOMO-LUMO, refractive index, dielectric constant, and electrical conductivity, the results for S1 and S2 indicate that all inhibitors were bound to Fe (1 1 0), as predicted by the Monte Carlo simulation.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.