CH3（CH2）nSO4-（n=7--17）表面活性剂电子结构与表面张力的关系
CH3（CH2）nSO4-（n=7--17）표면활성제전자결구여표면장력적관계
Study on Characters of Electronic Structuresand Surface Tension for Anionic Surfactants CH3 （CH2）nSO4-（n=7-17） Using DFT Method
  • 万方数据
    衡阳师范学院学报 형양사범학원학보
    JOURNAL OF HENGYANG NORMAL UNIVERSITY
    2011年 6期 79-81 ,共3页

    曾荣英%王雪新%伍伟

    증영영%왕설신%오위

    量子化学%表面活性剂%电子结构 量子化學%錶麵活性劑%電子結構
    양자화학%표면활성제%전자결구
    quantum chemistry%anionic surfactant%electronic structure
    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。
    용B3LYP／6—31G＊연구료불동완기련음리자표면활성제적건장、건각화정전하등수착탄원자수적증가이정현적변화규률，고찰료표면활성제적결구여표면장력적관계。결과표명：（1）C—O건장화（YS-O평균건각여탄원자수유관；（2）단기정전하화겁성두정전하수착탄원자증가이증가。
    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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