期刊论文

中文

衡阳师范学院学报

1673-0313

2011

32

06

79-81

10.13914/j.cnki.cn43-1453/z.2011.06.020

衡阳市科技局项目（2010KJ27）； 院青年骨干教师经费资助；

本校为第一机构

用B3LYP/6-31G*研究了不同烷基链阴离子表面活性剂的键长、键角和净电荷等随着碳原子数的增加而呈现的变化规律,考察了表面活性剂的结构与表面张力的关系。结果表明:（1）C-O键长和O-S-O平均键角与碳原子数有关;（2）端基净电荷和极性头净电荷随着碳原子增加而增加。

The geometries of the anionic surfactants with alkyl chain length were optimized using B3LYP/6-31G ＊ , respective- ly. The bond length, bond angle and net charges of the surface-active anions were obtained in gas. The relationships of struc- ture of surfactant and surface tension were studied. The calculation results showed that （1） C-O bond length and O-S-O bond angle are concerned with carbonyl atom number; （2）Qso4 and Qmax in...