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Using Raman Spectroscopy and ab initio Calculations to Investigate Intermolecular Hydrogen Bonds in Binary Mixture (Tetrahydrofuran+Water) |
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| Authors: | WU Nan-nan OUYANG Shun-li LI Zuo-wei LIU Jing-yao GAO Shu-qin State Key Laboratory of Theoretical Computational Chemistry |
| Institution: | WU Nan-nan1,OUYANG Shun-li2,LI Zuo-wei2,LIU Jing-yao1 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,Changchun 130012 |
| 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... |
| Keywords: | Hydrogen bond Raman spectroscopy Ab initio calculation |
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