| DFT Study on the Structure of Ionic Liquid 1-Ethyl-3-methylimidazolium Hexafluorophosphate |
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| 作者姓名： | 刘坤辉 蒲敏 陈标华 |
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| 作者单位： | Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reactions，Beijing University of Chemical Technology，Beijing 100029，China，Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reactions，Beijing University of Chemical Technology，Beijing 100029，China，Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reactions，Beijing University of Chemical Technology，Beijing 100029，China |
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| 基金项目： | This work was supported by the National Natural Science Key Foundation of China (20490209) and Young Teacher Foundation of Beijing University of Chemical Technology (QN0308) |
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| 摘 要： | 1 INTRODUCTION Ionic compounds generally have high melting points and always exist in solid state since they are main- tained by electrovalent bonds. Ionic Liquids (ILs), which are liquids at or near ambient temperature, have been a class of ionic compounds extensively studied experimentally and theoretically in recent years1, 2]. ILs consist exclusively of anions and ca- tions and do not contain any neutral molecule. They have many attractive properties, such as low vapor pressure, no…
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DFT Study on the Structure of Ionic Liquid 1-Ethyl-3-methylimidazolium Hexafluorophosphate |
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| LIU Kun-hui,PU Min,CHEN Biao-hua.DFT Study on the Structure of Ionic Liquid 1-Ethyl-3-methylimidazolium Hexafluorophosphate[J].Chinese Journal of Structural Chemistry,2005,24(5). |
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| Authors: | LIU Kun-hui PU Min CHEN Biao-hua |
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| Abstract: | This paper reports the ab initio and Density Functional Theory (DFT) studies on the structure of the ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate (EMIM]+PF6]-).Hartree-Fock (HF) and DFT(B3LYP) methods are respectively used to obtain the stable structure of the gas phase ion pair at the 6-311++G(d, p) basis set level.The theoretical IR spectra of EMIM]+PF6]- were obtained from the calculated vibrational frequencies and intensities.The changes of atomic charge population have been investigated using Natural Bond Orbital (NBO) analysis.The computational results show that there may exist hydrogen bonds between the cation and the anion.After ZPE and BSSE corrections, the interaction energy between the cation and the anion is -314.44 kJ(A)mol-1. |
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| Keywords: | ionic liquids 1-ethyl-3-methylimidazolium hexafluorophosphate DFT |
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