Using Raman Spectroscopy and ab initio Calculations to Investigate Intermolecular Hydrogen Bonds in Binary Mixture (Tetrahydrofuran plus Water)

被引：0

作者：

Wu Nan-nan ^{[1
]}

Ouyang Shun-li ^{[2
]}

Li Zuo-wei ^{[2
]}

Liu Jing-yao ^{[1
]}

Gao Shu-qin ^{[2
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130021, Peoples R China

[2] Jilin Univ, Coll Phys, Changchun 130021, Peoples R China

来源：

CHEMICAL RESEARCH IN CHINESE UNIVERSITIES | 2011年 / 27卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Hydrogen bond; Raman spectroscopy; Ab initio calculation;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We analyzed the properties and structures of the hydrogen-bonded complexes of tetrahydrofuran(THF) and water by means of experimental Raman spectra and ab calculations. The optimized geometries and vibrational frequencies of the neat THE molecule and its hydrogen-bonded complexes with water(THF/H(2)O) were calculated at the MP2/6-311+G(d,p) level of theory. We found that the intermolecular hydrogen bonds which arc formed from the binary mixtures of the neat THE and water with different molar ratios could explain the changes in wave-number position and linewidth very well. The combination of ab initio calculations and experimental Raman spectral data provides an insight into the hydrogen bonds leading to the concentration dependent changes in the spectral features.

引用

页码：693 / 696

页数：4

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