【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。更多还原

【Abstract】 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.更多还原