1-丁基-3-甲基咪唑四氟硼酸盐分子结构理论研究  

Theoretical Study of Molecular Structure about Ionic Liquids[Bmim][BF_4]

作　　者：常勇慧[1] 翁时畅[1] 温声平[1] 冯华杰[1] 朱林华[1] 

机构地区：[1]海南师范大学化学与化工学院,海南海口571158

出　　处：《内蒙古石油化工》2013年第16期1-3,共3页Inner Mongolia Petrochemical Industry

基　　金：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)

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AIM及NBO理论探究其分子内成键原理。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.

关 键 词：离子液体 密度泛函理论 分子内相互作用 

分 类 号：O657.61[理学—分析化学]