Theoretical Assessment of Inhibitive Behavior of Some Long Chain Fatty Acid Oxadiazoles

IF 1.1 4区材料科学 Q3 METALLURGY & METALLURGICAL ENGINEERING

Protection of Metals and Physical Chemistry of Surfaces Pub Date : 2024-10-25 DOI:10.1134/S2070205124701648

A. Eşme, Y. S. Kara, S. G. Sagdinc

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Abstract

Some long chain fatty acid oxadiazoles are good corrosion inhibitors in the presence of acidic environment for mild steel and N80 steel surfaces. In this study, 2-undecane-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (UMOD), 2-heptadecene-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (HMOD) and 2-decene-5-mercapto-1-oxa-3,4-diazole-2-thiol(thione) (DMOD) as neutral and protonated forms in gas and aqueous phases have been studied using density functional theory (DFT) with the B3LYP/6-311G level calculations. In addition, the inhibitive effect of studied inhibitors against the corrosion of neutral iron surface is studied in aqueous phases by means of same calculation method. The calculations were made for both molecule structures, since the molecules examined show thione-thiol tautomerism. Optimized molecular structure, highest occupied molecular energy level (E_HOMO), lowest unoccupied molecular energy level (E_LUMO), the energy gap between E_LUMO and E_HOMO (∆E_LUMO–HOMO), electronegativity (χ), hardness (η), softness (σ), dipole moment (μ), the fraction of electrons transferred from the inhibitor to metal surface, surface (ΔN) were correlated to corrosion inhibition efficiency of studied compounds and the results were interpreted. Molecular electrostatic potential (MEP) distributions of some long chain fatty acid oxadiazoles have been studied.

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某些长链脂肪酸噁二唑抑制行为的理论评估

一些长链脂肪酸噁二唑在酸性环境中对低碳钢和 N80 钢表面具有良好的缓蚀作用。在这项研究中，2-十一烷-5-巯基-1-氧杂-3,4-二氮唑-2-硫酮（UMOD）、2-十七烯-5-巯基-1-氧杂-3,4-二氮唑-2-硫酮（HMOD）和 2-癸烯-5-巯基-1-氧杂-3,4-二氮唑-2-硫酮（DMOD）作为酸性环境下的缓蚀剂对低碳钢和 N80 钢表面具有良好的缓蚀作用、利用密度泛函理论（DFT）的 B3LYP/6-311G 水平计算，研究了气相和水相中的中性和质子化形式的 2-癸烯-5-巯基-1-氧杂-3,4-二氮唑-2-硫酮（DMOD）。此外，还采用相同的计算方法研究了所研究的抑制剂在水相中对中性铁表面腐蚀的抑制作用。由于所研究的分子具有硫酮-硫醇同分异构现象，因此对两种分子结构都进行了计算。优化后的分子结构、最高占据分子能级（EHOMO）、最低未占据分子能级（ELUMO）、ELUMO 与 EHOMO 之间的能隙（∆ELUMO-HOMO）、电负性（χ）、硬度（η）、软度（σ）、浸透度（σ）、电负性（χ）、硬度（η）、软度 (σ)、偶极矩 (μ)、从抑制剂转移到金属表面的电子分数、表面 (ΔN)与所研究化合物的缓蚀效率相关，并对结果进行了解释。研究了一些长链脂肪酸噁二唑的分子静电势分布。

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来源期刊

Protection of Metals and Physical Chemistry of Surfaces 工程技术-冶金工程

CiteScore

1.90

自引率

18.20%

发文量

审稿时长

4-8 weeks

期刊介绍： Protection of Metals and Physical Chemistry of Surfaces is an international peer reviewed journal that publishes articles covering all aspects of the physical chemistry of materials and interfaces in various environments. The journal covers all related problems of modern physical chemistry and materials science, including: physicochemical processes at interfaces; adsorption phenomena; complexing from molecular and supramolecular structures at the interfaces to new substances, materials and coatings; nanoscale and nanostructured materials and coatings, composed and dispersed materials; physicochemical problems of corrosion, degradation and protection; investigation methods for surface and interface systems, processes, structures, materials and coatings. No principe restrictions exist related systems, types of processes, methods of control and study. The journal welcomes conceptual, theoretical, experimental, methodological, instrumental, environmental, and all other possible studies.