• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen bonds in imidazolium ionic liquids
【24h】

Hydrogen bonds in imidazolium ionic liquids

机译：咪唑鎓离子液体中的氢键

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

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DFT理论的B3LYP / 6-31 + G *水平上，系统地优化了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，以及它们最稳定的几何形状获得了。发现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，而在多个原子阴离子中一个氢键结合的离子对和两个氢键结合的离子对。存在诸如[emim] BF4和[emim] PF6的离子液体。进一步的研究表明，阳离子和阴离子相互连接，在1,3-二烷基咪唑鎓卤化物中形成氢键网络，这一点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。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号