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Hydrogen bond association state of AEO_9 in 1,2-propylene glycol,water and their mixed solvents

ZHAO Liu-chen;ZHANG Hui;WANG Wan-xu;China Research Institute of Daily Chemical Industry;Beijing Green Umbrella Chemistry Co.,Ltd.;  
Hydrogen bonding between fatty alcohol polyoxyethylene ether(AEO_9) molecule and two separate solvent molecules,1,2-propylene glycol and H_2O 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 AEO_9;and they jointly affect the viscosity of the system with the solvophobic effect of AEO_9.In addition,the changes of surface tension of AEO_9 in 1,2-propylene glycol/H_2O 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.
【Fund】: 山西省自然科学基金资助项目(2014011014-1);; 伽蓝研究基金资助项目(Jala 2015)
【CateGory Index】: TQ423.2
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