摘要
用AM1量子化学计算法优化了十三烷基硫酸根阴离子和—CH3在不同取代位的十二烷基硫酸根阴离子的几何构型 ,得到最优构型时最高占据分子轨道能级EHOMO、最低空轨道能级ELUMO、电子能量Eele和偶极矩μ等数据 将这些电子结构数据分别与表面张力相拟合 ,得到很好的相关性
The geometries of tridecyl sulfate anion and methyl substituents of dodecyl sulfate anions in the carbonic chain of different position were optimized by the AM1 method, respectively. The energy of the highest occupied molecular orbitalE HOMO, the energy of the lowest unoccupied molecular orbitalE LUMO, electronic energyE elc and dipole moment μ of the molecules were obtained. Linear regression analysis between the values of electronic structure of the surfactant molecules and the surface tension was carried out. In the paper, the influence of the surface tension was discussed when the substituent position of methyl on the carbonic chain was changed with the calculated results.
出处
《武汉大学学报（理学版）》
CAS
CSCD
北大核心
2002年第6期655-658,共4页
Journal of Wuhan University:Natural Science Edition
基金
国家自然科学基金资助项目 ( 2 0 0 0 7346 1)
重大基础 ( 973)预研究基金资助项目 ( 2 0 0 1CCC0 130 0 )
