吲哚及其衍生物缓蚀机理计算及性能研究

Calculation of Corrosion Inhibition Mechanism and Performance Study of Indole and Its Derivatives

为研究开发新型的有机缓蚀剂,使用量子化学计算的方法对3种吲哚及其脂类衍生物(吲哚、吲哚乙酸甲酯、吲哚乙酸乙酯)优化后的分子结构、电荷分布和轨道能量等特征参数进行分析计算,分析总结了Fe原子与三种不同吲哚及其脂类衍生物分子间作用力的变化规律;进一步采用表面分析方法评价三种缓蚀剂具有的缓蚀性能。实验表明,吲哚的缓蚀效果最好,其次是吲哚乙酸乙酯,吲哚乙酸甲酯的缓蚀效果在三种物质中最弱,通过理论计算与实验相结合的方式,在降低繁杂基础工作量的同时,也为将来吲哚类缓蚀剂的开发提供了数据支撑。

In this paper,quantum chemical methods are used to analyze and calculate the molecular structure,charge distribution and orbital energy of three indoles and their lipid derivatives:indole,indole acetic acid methyl ester and indole acetic acid ethyl ester,to analyze and summarize the changing rule of intermolecular forces between Fe atoms and different indoles and their lipid derivatives;and further to evaluate the corrosion inhibition performance by using surface analysis methods.The results show that the corrosion inhibition effect:indole>ethyl indoleacetate>methyl indoleacetate,which provides data support for the future development of indole-based corrosion inhibitors.