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

高等学校化学研究 ›› 2011, Vol. 27 ›› Issue (4): 693-696.

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

WU Nan-nan¹, OUYANG Shun-li², LI Zuo-wei², LIU Jing-yao^1* and GAO Shu-qin²

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. College of Physics, Jilin University, Changchun 130012, P. R. China

收稿日期:2010-07-13 修回日期:2010-10-13 出版日期:2011-07-25 发布日期:2011-06-29
通讯作者: LIU Jing-yao E-mail:ljy121@jlu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(Nos.20303007, 20333050, 20973077), the Program for New Century Excellent Talents in University, China and the Graduate Innovation Fund of Jilin University, China(No.20101046).

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

WU Nan-nan¹, OUYANG Shun-li², LI Zuo-wei², LIU Jing-yao^1* and GAO Shu-qin²

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. College of Physics, Jilin University, Changchun 130012, P. R. China

Received:2010-07-13 Revised:2010-10-13 Online:2011-07-25 Published:2011-06-29
Contact: LIU Jing-yao E-mail:ljy121@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(Nos.20303007, 20333050, 20973077), the Program for New Century Excellent Talents in University, China and the Graduate Innovation Fund of Jilin University, China(No.20101046).

摘要/Abstract

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 initio calculations. The optimized geometries and vibrational frequencies of the neat THF molecule and its hydrogen-bonded complexes with water(THF/H2O) were calculated at the MP2/6-311+G(d,p) level of theory. We found that the intermolecular hydrogen bonds which are formed from the binary mixtures of the neat THF and water with different molar ratios could explain the changes in wavenumber 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.

关键词: Hydrogen bond, Raman spectroscopy, Ab initio calculation

Abstract: We analyzed the properties and structures of the hydrogen-bonded complexes of tetrahydrofuran(THF) and water by means of experimental Raman spectra and ab initio calculations. The optimized geometries and vibrational frequencies of the neat THF molecule and its hydrogen-bonded complexes with water(THF/H2O) were calculated at the MP2/6-311+G(d,p) level of theory. We found that the intermolecular hydrogen bonds which are formed from the binary mixtures of the neat THF and water with different molar ratios could explain the changes in wavenumber 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.

Key words: Hydrogen bond, Raman spectroscopy, Ab initio calculation

WU Nan-nan, OUYANG Shun-li, LI Zuo-wei, LIU Jing-yao* and GAO Shu-qin. Using Raman Spectroscopy and ab initio Calculations to Investigate Intermolecular Hydrogen Bonds in Binary Mixture(Tetrahydrofuran+Water)[J]. 高等学校化学研究, 2011, 27(4): 693-696.

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

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

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