1,2-丙二醇、水及其混合溶剂体系中AEO9的氢键缔合状态研究

doi:10.13218/j.cnki.csdc.2016.12.001

摘要/Abstract

摘要： 利用密度泛函理论(DFT)分析了脂肪醇聚氧乙烯醚(AEO₉)分别与1,2-丙二醇和水2种溶剂分子间的氢键作用,探究了它们彼此的缔合状态与体系黏度之间的关系。结果表明,溶剂分子与AEO₉亲水头基之间存在弱氢键(CH…O)和强氢键(OH…O) 2种氢键,并与AEO₉的疏溶剂效应共同影响体系的黏度。另外,考察了AEO₉在1,2-丙二醇/水混合溶剂中的表面张力随1,2-丙二醇质量分数的变化,并结合半经验算法(PM7)进一步分析发现1,2-丙二醇的引入会使得单个水分子形成的氢键数目增多,从而导致三元混合物的性质发生改变。

关键词: 脂肪醇聚氧乙烯醚, 密度泛函理论, 缔合状态, 氢键

Abstract: Hydrogen bonding between fatty alcohol polyoxyethylene ether (AEO₉) molecule and two separate solvent molecules,1,2-propylene glycol and H₂O was examined by using the Gaussian density functional theory (DFT) in order to explore the relationship between them and the viscosity of the system.Results showed that,there are two kinds of hydrogen bond,the weak bond (CH…O) and strong bond (OH…O) between solvent molecules and the hydrophilic head group of AEO₉;and they jointly affect the viscosity of the system with the solvophobic effect of AEO₉.In addition,the changes of surface tension of AEO₉ in 1,2-propylene glycol/H₂O mixed solvent with the content of 1,2-propylene glycol were investigated.And in combination with the semi empirical algorithm PM7 for further analysis,it was found that the introduction of 1,2-propylene glycol will increase the number of hydrogen bonds formed by a single water molecule,which leads to a chemical property change of the three binary mixture systems.

Key words: fatty alcohol polyoxyethylene ether, density functional theory, association state, hydrogen bond

中图分类号:

TQ423.2

赵刘晨,张辉,王万绪. 1,2-丙二醇、水及其混合溶剂体系中AEO₉的氢键缔合状态研究[J]. 日用化学工业, 2016, 46(12): 671-676.

ZHAO Liu-chen,ZHANG Hui,WANG Wan-xu. Hydrogen bond association state of AEO₉ in 1,2-propylene glycol, water and their mixed solvents[J]. China Surfactant Detergent & Cosmetics, 2016, 46(12): 671-676.

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1,2-丙二醇、水及其混合溶剂体系中AEO₉的氢键缔合状态研究

Hydrogen bond association state of AEO₉ in 1,2-propylene glycol, water and their mixed solvents

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