| CH3（CH2）nSO4-（n=7--17）表面活性剂电子结构与表面张力的关系 |
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| 引用本文： | 曾荣英,王雪新,伍伟.CH3（CH2）nSO4-（n=7--17）表面活性剂电子结构与表面张力的关系[J].衡阳师专学报,2011(6):79-81. |
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| 作者姓名： | 曾荣英 王雪新 伍伟 |
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| 作者单位： | 衡阳师范学院化学与材料科学系,湖南衡阳421008 |
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| 基金项目： | 基金项目：衡阳市科技局项目（2010KJ27）;院青年骨干教师经费资助 |
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| 摘 要： | 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（YS-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。
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| 关 键 词： | 量子化学 表面活性剂 电子结构 |
Study on Characters of Electronic Structuresand Surface Tension for Anionic Surfactants CH3 （CH2）nSO4-（n=7-17） Using DFT Method |
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| ZENG Rong-ying,WANG Xue-xin,WU Wei.Study on Characters of Electronic Structuresand Surface Tension for Anionic Surfactants CH3 （CH2）nSO4-（n=7-17） Using DFT Method[J].Journal of Hengyang Normal University,2011(6):79-81. |
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| Authors: | ZENG Rong-ying WANG Xue-xin WU Wei |
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| Institution: | (Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang Hunan 421008,China) |
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| Abstract: | 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 increased with carbonyl atom number increasing. |
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| Keywords: | quantum chemistry anionic surfactant electronic structure |
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