咪唑氟硼酸类离子液体熔点与分子内相互作用能的关系.pdf

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1、物理化学学~(WuliHuaxueXuebao)SeptemberActa．一Chim．Sin．2011，27(9)，2059-20642059[Article]www．whxb．pku．edu．cn咪唑氟硼酸类离子液体熔点与分子内相互作用能的关系李巍戚传松吴新民荣华龚良发(北京石油化工学院化学工程学院，北京102617)摘要：运用密度泛函理论B3LYP方法及6—311++G(d，p)基组对11种咪唑氟硼酸离子液体进行了研究．选择相应化合物的离子体系{[XIM][BF”一(n=2，3)作为研究对象

2、，即研究体系由一个烷基咪唑阳离子XIM和2—3个BF；阴离子构成，对其进行结构优化．在优化得到的最低能量构型的基础上计算了分子内阳离子与阴离子间的相互作用能，同时考虑了基组重叠误差的修正．结果表明所研究离子体系的离子间相互作用能与离子液体的实验熔点之间存在明确的线性关系，并且所得到的线性方程与氨基酸阳离子型离子液体中存在的线性关系相近．我们的工作为今后借助量子化学方法设计功能化离子液体提供了一定的理论基础．关键词：密度泛函理论：咪唑氟硼酸盐：相互作用能：离子液体：熔点中图分类号：O641Relat

3、ionshipbetweenMeltingPointandtheInteractionEnergyofAlkylImidazoliumTetrafluoroborateIonicLiquidsLIWeiQIChuan-SongWUXin—MinRONGHuaGONGLiang-Fa(CollegeofChemicalEngineering,Beij'ingInstituteofPetro—chemicalTechnology,Beo'ing102617,R．China)Abstract：Eleve

4、ntypesofalkylimidazoliumtetrafluoroborateionicliquids(ILs)havebeeninvestigatedusingthedensityfunctionaltheory(DFT)B3LYPmethodtogetherwithbasisset6-311++G(d，p)．First，weperformedgeometryoptimizationoftheionsystem{[XIM】【BF4])‘一’’一(n=2，3)，whichiscomposedo

5、fonealkyIimidazoliumcationXIMandtwoorthreeBF；anions．ThentheintramolecularinteractionenergieswerecalculatedforthosestructureswiththeIowestenergies．andthebasissetsuperpositionerrorwascorrectedbythecounterpoisemethod．TherelationshipbetweentheexperimentaI

6、meltingpointsandtheinteractionenergieswasalsoinvestigated．AlinearcorrelationwasfoundforthealkyIimidazoliumtetrafluoroboratecompoundsstudied．whichwasalsoconsistentwiththeIinearcorrelationpreviouslyfoundf0raminoacidcationbasedlLs．Ourworkshowsthepossibil

7、ityofdesigninglLswiththehelpofquantumchemistryinthefuture．KeyWords：Densityfunctionaltheory；Imidazoliumtetrafluoroborate；Interactionenergy；Ionicliquid；Meltingpoint1Introductionplications．一ThepossibilityofdesigningILswithspecialfunc—Ionicliquids(ILs)are

8、consideredamostimportantnewram—tionsisalsoanimportantreasonforthetremendousinterestinilyofgreensolvents．Theyhavedrawnmoreandmoreatten-thesecompounds．Theoreticalstudyofthequantitativestruc—tionfromexperimentalistsandtheoreticiansfortheirwelltur