衡阳师范学院学报
衡暘師範學院學報
형양사범학원학보
journal of Hengyang Normal University
2011年
6期
79~81
,共null页
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。
用B3LYP／6—31G＊研究瞭不同烷基鏈陰離子錶麵活性劑的鍵長、鍵角和淨電荷等隨著碳原子數的增加而呈現的變化規律，攷察瞭錶麵活性劑的結構與錶麵張力的關繫。結果錶明：（1）C—O鍵長和（YS-O平均鍵角與碳原子數有關；（2）耑基淨電荷和極性頭淨電荷隨著碳原子增加而增加。
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.
