表面活性剂十八烷基磺酸钠的Multiwfn研究  

Molecular Wave Function Analysis Using Multiwfn Program of A Cationic Surfactant:Sodium Octadecyl Sulfonate

作　　者：张文馨 严新[1] 王清清 张齐齐 褚玉婷[1] 陈煜 ZHANG Wen-xin;YAN Xin;WANG Qing-qing;ZHANG Qi-qi;CHU Yu-ting;CHEN Yu(Yancheng Institute of Technology,Jiangsu Yancheng 224051;Nantong Food and Drug Supervision and Inspection Center,Jiangsu Nantong 226000,China)

机构地区：[1]盐城工学院,江苏盐城224051 [2]南通市食品药品监督检验中心,江苏南通226000

出　　处：《广州化工》2022年第19期103-105,共3页GuangZhou Chemical Industry

基　　金：盐城工学院横向项目(编号:YG2022030701);2021年盐城工学院大学生创新创业项目;江苏省产学研项目支持(编号BY2021422)。

摘　　要：十八烷基磺酸钠是一种阳离子表面活性剂,将其改性蒙脱石得到复合材料并用于污水处理,复合材料对有机污染物的吸附效果优于未改性的蒙脱石。本文利用Multiwfn波函数分析软件,对十八烷基磺酸钠进行结构优化和波函数分析,研究其原子电荷、静电势、平均离子局域化能、电子定位函数等参数。研究结果表明:磺酸基团上氧原子带较多的负电荷,其中S-ONa上的电子容易给出,与有机污染物相互作用。Sodium octadecyl sulfonate is a kind of cationic surfactant, which can modified montmorillonite to get composite material and used in sewage treatment.The adsorption effect of composite material on organic pollutants is better than that of unmodified montmorillonite.Multiwfn wave function analysis software was used to optimize the structure and wave function analysis of sodium octadecyl sulfonate, and the parameters of atomic charge, electrostatic potential, average ion localization energy and electronic positioning function were studied.The results showed that the oxygen atoms on sulfonic acid group had more negative charge, and the electrons on S-ONa were easy to give and interact with organic pollutants.

关 键 词：Multiwfn程序 Gaussian程序 十八烷基磺酸钠 

分 类 号：O641.12[理学—物理化学]