万寿竹中典型化合物缓蚀性能理论研究  

Theoretical Study on Corrosion Inhibition Performance of Typical Compounds in Longevity Bamboo

作　　者：苏柯 谢鑫钰 李晓靖 丁壅 唐情轩 何盈春 SU Ke;XIE Xin-yu;LI Xiao-jing;DING Yong;TANG Qing-xuan;HE Ying-chun(Aba Teachers University,Sichuan Aba 623000,China)

机构地区：[1]阿坝师范学院,四川阿坝623000

出　　处：《广州化工》2022年第20期68-70,77,共4页GuangZhou Chemical Industry

基　　金：阿坝师范学院资源与环境学院“四川省大熊猫国家公园建设”院级专项培育科研项目(No:ASZH2022003)。

摘　　要：利用理论计算的方式,研究了万寿竹中16种主要化合物的分子结构及电子结构讨论了其缓蚀活性。数据说明这些典型化学物质具有有机缓蚀剂的一般特征。从分子能隙数据来看,除化合物6以外都容易发生吸附作用,而从分子极性来看,化合物1,3和16极性相对较大易发生物理吸附,Fukui计算结果说明,化合物5,7和8容易发生亲电反应,静电势数据说明它们的反应活性位点在羰基氧原子附近。The molecular and electronic structure of 16 main compounds in Disporum cantoniense(Lour.)Merr were studied by theoretical calculation,and their corrosion inhibition activities were discussed.The data showed that these typical chemicals had the general characteristics of organic corrosion inhibitors.From the molecular energy gap data,except for compound 6,adsorption was easy to occur,while from the molecular polarity,compounds 1,3 and 16 were relatively large in polarity and easy to occur physical adsorption.Fukui calculation results showed that compounds 5,7 and 8 were prone to electrophilic reactions,and the electrostatic potential data showed that their reactive sites were near the carbonyl oxygen atom.

关 键 词：万寿竹 理论计算 缓蚀 

分 类 号：TQ201[化学工程—有机化工]