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

作　　者：WU Nan-nan OUYANG Shun-li LI Zuo-wei LIU Jing-yao GAO Shu-qin 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, R R. China [2]College of Physics, Jilin University, Changchun 130012, P. R. China

出　　处：《Chemical Research in Chinese Universities》2011年第4期693-696,共4页高等学校化学研究（英文版）

基　　金：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：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.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 

分 类 号：TQ251.14[化学工程—有机化工] O753.2[理学—晶体学]