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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Bonds in Imidazolium Ionic Liquids
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Hydrogen Bonds in Imidazolium Ionic Liquids

机译：咪唑离子液体中的氢键

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摘要

It is critically important to understand the structural properties of ionic liquids.In this work,the structures of cations,anions,and cation-anion ion-pairs of 1,3-dialkylimidazolium based ionic liquids were optimized systematically at the B3LYP/6-31+G* level of DFT theory,and their most stable geometries were obtained.It was found that there exist only one-hydrogen-bonded ion-pairs in single-atomic anion ionic liquids such as [emim]Cl and [emim]Br,while one-and two-hydrogen-bonded ion-pairs in multiple atomic anion ionic liquids such as [emim]BF4 and [emim]PF6 exist.Further studies showed that the cations and anions connect each other to form a hydrogen-bonded network in 1,3-dialkylimidazolium halides,which has been proven by experimental measurement.Furthermore,the correlation of melting points and the interaction energies was discussed for both the single atomic anion and multiple atomic anion ionic liquids.
机译：了解离子液体的结构特性至关重要。在这项工作中，在B3LYP / 6-31上系统地优化了基于1,3-二烷基咪唑鎓离子液体的阳离子，阴离子和阳离子-阴离子对的结构。获得了DFT理论的+ G *级，并获得了最稳定的几何形状。发现在单原子阴离子离子液体（如[emim] Cl和[emim] Br）中仅存在一个氢键结合的离子对，而在[emim] BF4和[emim] PF6等多种原子阴离子离子液体中，存在一个氢键键合和两个氢键键合的离子对。进一步的研究表明，阳离子和阴离子相互连接形成氢键网络。 1,3-二烷基咪唑鎓卤化物已通过实验测量证明。此外，还讨论了单原子阴离子和多原子阴离子离子液体的熔点和相互作用能的相关性。

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