非离子表面活性剂定量结构-性质相关性的研究

Study of quantitative structure-property relationship of nonionic surfactants

用量子化学参数来描述非离子表面活性剂的分子结构,研究分子的结构与临界胶束浓度(cmc)和表面张力(γcmc)的定量构效关系,建立了定量模型。其中,采用量子化学AM1方法和B3LYP∥6-31G 方法计算了44个非离子表面活性剂化合物的电子结构特征,选取了7种量化参数和疏水链的烷基碳原子数,利用多元回归分析方法建立方程。回归结果表明,分子轨道能量(EHOMO)和电荷参数对cmc和γcmc影响较大,它们分别反映了非离子表面活性剂分子与水分子间的价键作用和静电作用。

Quantum-chemical descriptors were used to describe the molecular structure of nonionic surfactants.The relationship between molecular structure and physicochemical properties for 44 nonionic surfactants were investigated using quantum chemistry method with AM1 and DFT.Based upon various quantum-chemical descriptors as well as nonionic surfactants of different C-atoms in the hydrophobic alkyl chain,multiple linear regression analysis was carried out and the QSPR models were established.The regression results show that the impact of EHOMO) and the electric charge parameter on cmc and γcmc) is rather big and they reflect the valence bond interaction between the nonionic surfactant and water molecules as well as the electrostatic action respectively.