| 1-乙基-3-甲基咪唑四氟硼酸盐离子液体的量子化学研究 |
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| 作者单位： | 北京化工大学可控化学反应科学与技术基础教育部重点实验室,北京,100029;北京化工大学可控化学反应科学与技术基础教育部重点实验室,北京,100029;北京化工大学可控化学反应科学与技术基础教育部重点实验室,北京,100029;北京化工大学可控化学反应科学与技术基础教育部重点实验室,北京,100029 |
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| 基金项目： | 国家自然科学基金;教学改革项目 |
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| 摘 要： |
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| 关 键 词： | 离子液体 1-乙基-3-甲基咪唑四氟硼酸盐 从头算 密度泛函理论 |
Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate |
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| Authors: | Liu Kunhui Pu Min Li Huiying Chen Biaohua |
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| 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. |
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| Keywords: | Ionic liquids 1-ethyl-3-methylimidazolium tetrafluoroborate ab initio DFT |
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