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首页> 外文期刊>International Journal of Electrochemical Science >Computational Evaluation of the Effect of Structural Parameters of 3-Flouro Thiophene and 3-thiophene Malonic Acid on Corrosion Inhibition Efficiency of Mild Steel in Acidic Media
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Computational Evaluation of the Effect of Structural Parameters of 3-Flouro Thiophene and 3-thiophene Malonic Acid on Corrosion Inhibition Efficiency of Mild Steel in Acidic Media

机译：3-氟噻吩和3-噻吩丙二酸结构参数对酸性介质中低碳钢腐蚀抑制作用影响的计算评估

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摘要

The effect of the substituent's, halide and carboxylic group on thiophene compounds, namely 3- flourothiophene (3FT) and 3-thiophene malonic acid (3TMA) on the corrosion inhibition efficiency ofmild steel in acidic media has been predicted using quantitative structure activity relationship (QSAR)model and quantum chemical calculation. The results from QSAR model show that 3TMA exhibithigher corrosion inhibition efficiency of 85.3 and 91.7%, which may be due to the increase in lengthof the malonic acid then 3FT which tends to exhibit higher electron withdrawing ability as a result ofthe fluorine substitution and hence lower corrosion inhibition efficiency of 40.6 and 42.1%respectively. Similarly the molecular structure of the compounds was investigated using densityfunctional theory (DFT) calculation with 6-311G++(d,p) basis set. Quantum chemical parameterswere calculated, the results show that QSAR model can be used to predict the corrosion inhibitionperformance of a compound prior to experimental.
机译：使用定量结构活性关系（QSAR）预测了取代基，卤化物和羧基对噻吩化合物（3-氟噻吩（3FT）和3-噻吩丙二酸（3TMA））在酸性介质中对低碳钢的缓蚀效果的影响模型和量子化学计算。 QSAR模型的结果表明3TMA具有较高的缓蚀效率，分别为85.3和91.7％，这可能是由于丙二酸长度的增加，然后3FT由于氟的取代而倾向于表现出较高的电子吸收能力，因此腐蚀降低抑制效率分别为40.6％和42.1％。同样，使用密度泛函理论（DFT）计算并使用6-311G ++（d，p）基集研究了化合物的分子结构。计算了量子化学参数，结果表明QSAR模型可用于预测化合物在实验前的缓蚀性能。

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