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...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.展开更多
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)
文摘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.
