烷基硫酸盐表面张力的量子化学研究

烷基硫酸盐表面张力的量子化学研究 Studies on Surface Tension of Alkyl Sulfate Using a Quantum Chemistry Method 颜肖慈 YAN Xiao-ci1 1 2 3 4 first-author 李学丰 LI Xue-feng1 1 2 3 4 罗明道 LUO Ming-dao1 1 2 3 4 张高勇 ZHANG Gao-yong 1 1 2 3 4 武汉大学化学与分子科学学院 武汉大学化学与分子科学学院 College of Chemistry and Molecular Sciences, Wuhan University College of Chemistry and Molecular Sciences, Wuhan University 武汉大学化学与分子科学学院,湖北,武汉,430072 武汉大学化学与分子科学学院,湖北,武汉,430072 China Research Institute of Daily Chemical Industry China Research Institute of Daily Chemical Industry 中国日用化学工业研究院 中国日用化学工业研究院 ,山西,太原,030001 ,山西,太原,030001 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 文中讨论了—CH3在不同位置取代对表面张力的影响 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. 十三烷基硫酸根阴离子 十二烷基硫酸根阴离子 表面张力 AM1方法 tridecyl sulfate anion dodecyl sulfate anions surface tension AM1 method O641.12 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 ） 2002-06-01 2021-04-01 6