不同疏水基表面活性剂溶剂化的电子结构特征  

Study on Characters of Electronic Structures for Anionic Surfactants with Different Hydrophobic Bases in Gas and Solvent Using Onsager Model and ab initio Method

作　　者：颜肖慈[1] 罗明道[1] 曾晖[1] 张高勇[1] 

机构地区：[1]武汉大学化学与分子科学学院,武汉430072

出　　处：《化学学报》2004年第19期1948-1950,共3页Acta Chimica Sinica

基　　金：国家重大基础 (973)预研基金 (No.2 0 0 1CCC0 1 30 0 )资助项目

摘　　要：用从头算法RHF/6 3 1G 和Onsager溶剂模型分别优化了不同疏水端基表面活性剂阴离子溶剂化前后的几何构型 ,得到气态和溶剂化的总能量、电荷分布、偶极矩、极化能等 .比较了它们溶剂化前后的构型变化和电子结构特征 .在RHF/6 3 1G 平台上探讨了不同疏水端基影响阴离子表面活性剂表面张力的内在原因 .The geometries of the anionic surfactants with different hydrophobic bases in gas and water were optimized using RHF/6-31G* and Onsager reaction field model, respectively. The total energies, net charges, dipole moments and polarization energies of the surface-active anions were obtained in gas and water. The characters of geometries and electronic structures for the surface-active anions in gas and water were compared. The effect of the different hydrophobic bases on the surface tension was also investigated.

关 键 词：疏水基 表面活性剂 溶剂化 电子结构特征 从头算 Onsager模型 几何构型 表面张力 

分 类 号：O647.2[理学—物理化学]