Study on Characters of Electronic Structures for Anionic Surfactants with Different Hydrophobic Bases in Gas and Solvent Using Onsager Model and ab initio Method

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (19): 1948-1950. Previous Articles Next Articles

不同疏水基表面活性剂溶剂化的电子结构特征

颜肖慈¹, 罗明道¹, 曾晖¹, 张高勇^1,2

1. 武汉大学化学与分子科学学院, 武汉, 430072;
2. 中国日用化学工业研究院, 太原, 030001

投稿日期:2003-11-01 修回日期:2004-05-30 发布日期:2014-02-17
通讯作者: 颜肖慈,E-mail:YXC0008@163.com;Fax:027-87647617. E-mail:YXC0008@163.com
基金资助:
国家重大基础(973)预研基金(No.2001CCC01300)资助项目.

Study on Characters of Electronic Structures for Anionic Surfactants with Different Hydrophobic Bases in Gas and Solvent Using Onsager Model and ab initio Method

YAN Xiao-Ci¹, LUO Ming-Dao¹, ZENG Hui¹, ZHANG Gao-Yong^1,2

1. College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072;
2. China Research Institute of Daily Chemical Industry, Taiyuan 030001

Received:2003-11-01 Revised:2004-05-30 Published:2014-02-17

Abstract

The geometries of the anionic surfactants with different hydrophobic bases in gas and water were optimized using RHF/6-31G^* and Onsager reaction field model, respectively. The total energies, net charges, dipole moments and polarization energies of the surface-active anions were obtained in gas and water. The characters of geometries and electronic structures for the surface-active anions in gas and water were compared. The effect of the different hydrophobic bases on the surface tension was also investigated.

Key words: anionic surfactant with different hydrophobic base, ab initio, Onsager model, surfactant tension

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YAN Xiao-Ci, LUO Ming-Dao, ZENG Hui, ZHANG Gao-Yong. Study on Characters of Electronic Structures for Anionic Surfactants with Different Hydrophobic Bases in Gas and Solvent Using Onsager Model and ab initio Method[J]. Acta Chimica Sinica, 2004, 62(19): 1948-1950.

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不同疏水基表面活性剂溶剂化的电子结构特征

Study on Characters of Electronic Structures for Anionic Surfactants with Different Hydrophobic Bases in Gas and Solvent Using Onsager Model and ab initio Method

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