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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (9): 1548-1552. 上一篇    下一篇

研究论文

定量结构-性质相关原理在阴离子表面活性剂临界胶束浓度预测中的应用

王正武;李干佐;张笑一;李丽   

  1. 山东大学,济南(250100);贵州师范大学化学系,贵阳(550001)
  • 发布日期:2002-09-15

Prediction on Critical Micelle Concentration of Anionic Surfactants in Aqueous Solution: Quantitative Structure-Property Relationship Approach

Wang Zhengwu;Li Ganzuo;Zhang Xiaoyi;Li Li   

  1. Key Laboratory of Colloid and Interface Chemistry for State Education Ministry, Shandong University,Jinan(250100);Department of Chemistry, Guizhou Normal University,Guiyang(550001)
  • Published:2002-09-15

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82 | 13

利用定量结构-性能相关（QSPR）原理，建立起了8类不同结构，计40个阴离子 表面活性剂临界胶束浓度（cmc）的定量模型。所得到的最佳模型包括：分子总能 量（E_T）、分子生成热（ΔH_f）、分子偶极矩（D）、前线分子轨道能量（E_ (LUMO),E_(HOMO)）及憎水基0级Kier & Hall指数（KHO），计6个描述符，复相关 系数R~2 = 0.9778。

关键词: 结构与性能关系, 胶束, 表面活性剂, 前线轨道理论

To predict critical micelle concentration (cmc) of anionic surfactants in aqueous solution, a quantitative structure-property relationship (QSPR) has been found the descriptors of eight series including 40 anionic surfactants. The best-regressed model includes six descriptors: the Kier & Hall index of zero order KHO of the hydrophobic fragment of the surfactant, the total molecular energy E_T, the heat of molecular formation ΔH_f, the molecular dipole moment D and the energies of frontier molecular orbits E_(LUMO) and E_(HOMO) of the surfactant. The established best general QSPR between lg cmc and the descriptors produces the relevant coefficient of multiple determination high up to 0.9778.

Key words: STRUCTURE AND PROPERTY CORRELATION, MICELLE, SURFACTANTS, FRONTIER ORBITAL THEORY

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