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用量子化学方法中的密度泛函理论,在B3LYP/6-311+G(d)水平上,对烷基硫酸盐阴离子表面活性剂与水分子形成的水合物CH3(CH2)7OSO3-(H2O)n(n=0~6)进行结构优化和频率计算.从分子水平上研究了CH3(CH2)7OSO3-在气液界面上与水分子的相互作用.计算结果表明6个水分子与极性头以氢键形式构成水合层,形成的氢键属于中强氢键,结合能数据表明水合层是稳定的;随着水分子数增加疏水基链长收缩,亲水基总电荷增加,S10—O9—C8的键角增大,S10—O11,S10—O12和S10—O13的键长缩短.
By using the density functional theory (DFT) in quantum chemical method, CH3 (CH2) 7OSO3- (H2O), a hydrate of alkyl sulfate anionic surfactant and water, was synthesized at B3LYP / 6-311 + (n = 0 ~ 6). The interaction between CH3 (CH2) 7OSO3- and water molecules at the gas-liquid interface has been investigated at the molecular level. The calculation results show that the interaction between the six water molecules and the polar head Hydrogen bonds are formed in the form of hydrogen bonds, and the hydrogen bonds formed are strong hydrogen bonds. The binding energy data indicate that the hydration layer is stable. As the number of water molecules increases, the shrinkage of the hydrophobic chain length increases the total charge of the hydrophilic groups, and S10-O9 The bond angle of -C8 is increased, and the bond length of S10-O11, S10-O12 and S10-O13 is shortened.