Citation: YE Bin, ZHANG Jian, GAO Cai, TANG Jing-Chun. Experimental and Theoretical Analysis of ¹H NMR on Double-Carbon Alcohol Aqueous Solutions[J]. Acta Physico-Chimica Sinica, ;2017, 33(10): 1978-1988. doi: 10.3866/PKU.WHXB201705124 shu

Experimental and Theoretical Analysis of ¹H NMR on Double-Carbon Alcohol Aqueous Solutions

YE Bin ^1, ,
ZHANG Jian ² ,
GAO Cai ¹ ,
TANG Jing-Chun ¹

1.
School of Automobile and Transportation Engineering, Hefei University of Technology, Hefei 230009, P. R. China;
2.
School of Electrical Engineering and Automation, Hefei University of Technology, Hefei 230009, P. R. China

Received Date: 6 April 2017
Revised Date: 2 May 2017

In this study, ¹H nuclear magnetic resonance (NMR) measurements and quantum chemistry (QC) studies of ethanol (ET)-water mixtures and ethylene glycol (EG)-water mixtures are carried out at different temperatures to discuss the interactions between water and the alcohols present in the mixtures. From ¹H NMR spectra, it is observed that the chemical shift of the water proton shows two different trends in the ET-water mixtures and the EG-water mixtures. With increasing water concentration, the water proton chemical shift decreases dramatically for ET-water mixtures, while the chemical shift increases slowly for EG-water mixtures. The alcohol hydroxyl proton resonance peaks of both ET and EG shift to lower field with decreasing water concentration. It is found that the resonance peaks of all alkyl protons shift monotonically to low field with increasing alcohol concentration at different temperatures. The geometry optimization results indicate the formation of H-bonds between the water molecules and the hydroxyl groups of the alcohols alongside the weakening of O-H bonds in the alcohols, which results in an O-H bond length decrease. It is interesting to note that the bond length values computed for C-C, C-H and O-H bond in both ET and EG are larger when calculated at the density functional theory (DFT) (B3LYP) level than when calculated using Hartree-Fock (HF) level of theory with the same polarization function and diffusion function. However, the O-H…O H-bond computed at HF level of theory is stronger than that calculated at DFT level of theory. The theoretical results are in good agreement with the experimental ones. In the calculation of NMR chemical shift, DFT(B3LYP) is better than HF, which implies that for the same method, the larger the basis sets are, the more accurate are the calculated values.
- Ethanol,
- Ethylene glycol,
- ¹H Nuclear magnetic resonance,
- Chemical shift,
- Hartree-Fork level of theory,
- Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

Experimental and Theoretical Analysis of 1H NMR on Double-Carbon Alcohol Aqueous Solutions

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通讯作者: 陈斌, bchen63@163.com

Experimental and Theoretical Analysis of ¹H NMR on Double-Carbon Alcohol Aqueous Solutions