摘要
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.
作者
苏柯
杨莎
何激忠
傅浩
谢鑫钰
李晓靖
詹秋雨
何盈春
Su Ke;Yang Sha;He Jizhong;Fu Hao;Xie Xinyu;Li Xiaojing;Zhan Qiuyu;He Yingchun(College of Resources Environment,Aba Teachers College,Aba 623002,China;China-New Zealand Kiwifruit Joint Laboratory,Sichuan Academy of Natural Resources Science,Chengdu 610015,China)
出处
《山东化工》
CAS
2024年第15期35-38,共4页
Shandong Chemical Industry
基金
阿坝师范学院2023年国家级大学生创新创业训练计划项目(项目号:S2023106460036)。
关键词
吲哚
量子化学
缓蚀剂
表面分析
indole
quantum chemistry
corrosion inhibitor
surface analysis