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Quantum Chemistry Study of the Ionic Liquid 1-ethyl-3-methylimidazolium Tetrafluoroborate
Liu Kunhui, Pu Min*, Li Huiying, Chen Biaohua
Ministry of Education Key Laboratory of Science and Technology of Controllable Chemical Reactions, Beijing University of Chemical Technology, Beijing 100029
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.
Key words:  Ionic liquids, 1-ethyl-3-methylimidazolium tetrafluoroborate, ab initio, DFT
FundProject:
1-乙基-3-甲基咪唑四氟硼酸盐离子液体的量子化学研究
刘坤辉, 蒲敏*, 李会英, 陈标华
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
摘要:
采用量子化学的从头算(ab initio)和密度泛函(DFT)方法,在6-311++G**计算水平上研究了离子液体1-乙基-3-甲基咪唑四氟硼酸盐在气相模型下的离子对结构.经振动分析得到了离子对的红外谱,并利用自然键轨道(NBO)分析了阴阳离子与离子对的电荷布居差异.计算结果表明,离子对中存在氢键等弱相互作用.运用Counterpoise方法消除基组重叠误差,得到阴阳离子间的相互作用能为346.78 kJ/mol.
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
DOI:10.1088/1674-0068/18/3/331-335
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