新型二元胺双席夫碱缓蚀剂的理论研究  

Theoretical evaluation of new diamine bis-Schiff base corrosion inhibitor

作　　者：孙丹 李伟 魏润芝 王胜 韩佳星 刘峥 SUN Dan;LI Wei;WEI Run-zhi;WANG Sheng;HAN Jia-xing;LIU Zheng(Guangxi Key Laboratory of Electrochemical and Magneto-Chemical Functional Materials,College of Chemical and Biological Engineering,Guilin University of Technology,Guilin 541004,China)

机构地区：[1]桂林理工大学化学与生物工程学院,广西电磁化学功能物质重点实验室,广西桂林541004

出　　处：《分子科学学报》2021年第3期268-274,共7页Journal of Molecular Science

基　　金：广西自然科学基金资助项目(2018GXNSFBA281114,2020GXNSFAA297054);"广西特聘专家"专项经费资助项目(N02401007012)。

摘　　要：对比单席夫碱,双席夫碱结构中含有2个—C=N—基团,引入了更多的O,N和S等杂原子进入双席夫碱结构中,使之具有更多的活性位点,在金属表面的吸附能力更强,双席夫碱具备成为高效缓蚀剂的可能性.基于这一构想,本文以6种二元胺双席夫碱缓蚀剂为研究对象,采用量子化学中的密度泛函理论,计算缓蚀剂分子结构参数,分析缓蚀剂分子中与金属铁相互作用的活性位点,探讨缓蚀机理,构建缓蚀剂分子结构参数与缓蚀率的定量模型,为合成新的缓蚀剂提供有用的信息.In contemporary society,metal materials are still the most important structural materials,but metal materials are easy to corrode.The metal materials and equipment scrapped due to corrosion each year in the world are equivalent to more than 10%of the production volume.With the development of science and technology and modern industry,corrosion has become a common and extremely important destructive factor in industry.It not only brings huge economic losses to mankind,but also brings numerous social harms.This makes people pay more and more attention to corrosion science research.At present,the commonly used steel anti-corrosion technologies include modification technology,covering layer protection technology,electrochemical protection and adding corrosion inhibitors to corrosive media.Among them,the anti-corrosion technology of adding corrosion inhibitors to the corrosive environment has low investment,high efficiency,easy to use and other features.Through the research results of organic corrosion inhibitors in recent years,it can be seen that the research of new organic corrosion inhibitors emerges endlessly.A large number of new organic corrosion inhibitors have been developed,and all have good corrosion inhibition performance.Imidazoline and Schiff base corrosion inhibitors stand out among many corrosion inhibitors with excellent performance.Due to its structure containing more heteroatoms,bis-Schiff bases are easily adsorbed on the metal surface to form a protective film,which is expected to become a corrosion inhibitor with excellent performance.Compared with the single Schiff base,the bis-Schiff base structure contains two—C=N—groups,introducing more O,N,S and other hetero atoms into the bis-Schiff base structure,so that it has more active site and stronger adsorption capacity on the metal surface.Based on this concept,this paper takes six diamine bis-Schiff base corrosion inhibitors as the research object,by using the density functional theory(DFT)in quantum chemistry to analyze their corrosion inhibit

关 键 词：双席夫碱 缓蚀性能 定量构效关系 

分 类 号：O641[理学—物理化学]