| 1-丁基-3-甲基咪唑四氟硼酸盐分子结构理论研究 |
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| 引用本文： | 常勇慧,翁时畅,温声平,冯华杰,朱林华.1-丁基-3-甲基咪唑四氟硼酸盐分子结构理论研究[J].内蒙古石油化工,2013(16):1-3. |
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| 作者姓名： | 常勇慧 翁时畅 温声平 冯华杰 朱林华 |
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| 作者单位： | 海南师范大学化学与化工学院,海南海口571158 |
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| 基金项目： | 国家自然科学基金（B060902/21266007）海南省大学生创新创业训练计划（2013116580）. |
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| 摘 要： | 采用密度泛函理论，在B3LYP／6—311＋＋G（d，p）水平下，计算得阳离子1-丁基-3-甲基咪唑Bmim]＋与阴离子四氟硼BF4]-分子内结合能-338．03kJ／mol，同时运用AIMNBO理论探究其分子内成键原理。
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| 关 键 词： | 离子液体 密度泛函理论 分子内相互作用 |
Theoretical Study of Molecular Structure about Ionic Liquids [Bmim][BF4] |
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| Affiliation: | CHANG Yong--hui, WENG Shi--chang, WEN Sheng--ping, FENG Hua--jie, ZHU Lin--hua (Chemistry and Chemical Engineering of Hainan Normal University, Hainan Haikou 571158, China) |
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| Abstract: | The intramolecular interaction of Bmim]BF4] had been investigated by B3LYP/6-- 311＋＋G（d, p） basis set. The corrected intermolecular interaction energies of the Bmim]LBF4] was --338.03 kJ/mol. The theory of natural bonding orbital analysis and the AIM had also been performed in order to study the structure and intramolecular hydrogen bonds. |
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| Keywords: | Ionic Liquids Density Functional Theory Intramolecular Interaction |
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