Liu Kunhui, Pu Min, Li Huiying, Chen Biaohua. Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 331-335. doi: 10.1088/1674-0068/18/3/331-335
Citation: Liu Kunhui, Pu Min, Li Huiying, Chen Biaohua. Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 331-335. doi: 10.1088/1674-0068/18/3/331-335

Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate

doi: 10.1088/1674-0068/18/3/331-335
Funds:  Project surported by the National Nature Science Foundation Major Project (20490209) and the Young Teacher Foundation of Beijing University of Chemical Technology (QN0308).
  • Received Date: 2004-04-05
  • The results of the quantum chemistry study of the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM]+[BF4]-) were reported. The ab initio method and density functional theory (B3LYP method) was used to optimize the stable structure of the gas phase ion pair at the level of 6-311++G** basis set, respectively. An IR spectra for [EMIM]+[BF4]- were obtained through the vibrational analysis. The changes of atomic charge assignments have been investigated using the Natural Bond Orbital method. The computational results show that there exist hydrogen bonds and other weak interactions between the cation and the anion. Using counterpoise correction method to estimate the basis set superposition error, the interaction energy between the cation and anion is 346.78 kJ/mol.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate

doi: 10.1088/1674-0068/18/3/331-335
Funds:  Project surported by the National Nature Science Foundation Major Project (20490209) and the Young Teacher Foundation of Beijing University of Chemical Technology (QN0308).

Abstract: The results of the quantum chemistry study of the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM]+[BF4]-) were reported. The ab initio method and density functional theory (B3LYP method) was used to optimize the stable structure of the gas phase ion pair at the level of 6-311++G** basis set, respectively. An IR spectra for [EMIM]+[BF4]- were obtained through the vibrational analysis. The changes of atomic charge assignments have been investigated using the Natural Bond Orbital method. The computational results show that there exist hydrogen bonds and other weak interactions between the cation and the anion. Using counterpoise correction method to estimate the basis set superposition error, the interaction energy between the cation and anion is 346.78 kJ/mol.

Liu Kunhui, Pu Min, Li Huiying, Chen Biaohua. Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 331-335. doi: 10.1088/1674-0068/18/3/331-335
Citation: Liu Kunhui, Pu Min, Li Huiying, Chen Biaohua. Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 331-335. doi: 10.1088/1674-0068/18/3/331-335

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