Synthesis, Experimental Characterization, DFT and Theoretical Anticorrosion Study for 1-(4-(3-Methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(p-tolyl)thiourea

IF 1.1 4区 材料科学 Q3 METALLURGY & METALLURGICAL ENGINEERING
Rebaz Anwar Omer, P. Koparir, M. Koparir
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引用次数: 0

Abstract

In this work, 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(p-tolyl)thiourea was synthesized by alcohol-mediated condensation of 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine and isothiocyanatobenzene. The molecule results were experimentally characterized using FT-IR, 1H NMR, and 13C NMR spectroscopy. Density functional theory (B3LYP/6-311G) was used to investigate the ideal molecule structure, vibrational frequencies, and 1H with 13C NMR (theoretically) chemical shifts. Theoretical and experimental spectroscopy results were compared and agreed with each other, which indicated the validity of the used developed molecular structure. The Dipole moment, hardness, softness, electronegativity, electrophilicity index, nucleophilicity index, and chemical potential as electronic structural parameters linked to corrosion inhibition efficacy were investigated for the prepared compound. Furthermore, the fraction of transferred electrons was calculated to determine the interaction between the iron surface and organic molecules. The results indicated a favorable relationship between organic-based corrosion inhibitors and quantum chemical parameters processes. The corrosion inhibitors’ behavior can be predicted without the need for experimental investigation.

Abstract Image

Abstract Image

1-(4-(3-甲基-3-苯基环丁基)噻唑-2-基)-3-(对甲苯基)硫脲的合成、实验表征、DFT 和理论防腐研究
摘要 本研究以 4-(3-甲基-3-苯基环丁基)噻唑-2-胺和异硫氰基苯为原料,通过醇缩合合成了 1-(4-(3-甲基-3-苯基环丁基)噻唑-2-基)-3-(对甲苯基)硫脲。利用傅立叶变换红外光谱、1H NMR 和 13C NMR 光谱对分子结果进行了实验表征。密度泛函理论(B3LYP/6-311G)用于研究理想的分子结构、振动频率以及 1H 和 13C NMR(理论)化学位移。理论和实验光谱结果进行了比较,结果一致,这表明所建立的分子结构是正确的。研究了所制备化合物的偶极矩、硬度、软度、电负性、亲电指数、亲核指数和化学势等与缓蚀效果相关的电子结构参数。此外,还计算了转移电子的比例,以确定铁表面与有机分子之间的相互作用。结果表明,有机基缓蚀剂与量子化学参数过程之间存在良好的关系。无需进行实验研究即可预测缓蚀剂的行为。
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来源期刊
CiteScore
1.90
自引率
18.20%
发文量
90
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.
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