• 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 >Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies
【24h】

Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies

机译：四氟硼酸1-丁基吡啶鎓离子液体的结构：量子化学和分子动力学模拟研究

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

Density functional theory (DFT) calculations combined with molecular dynamic (MD) simulations have been performed to show in detail the structure characteristic of 1-butylpyridinium tetrafluoroborate ([BPy+][BF4 -]), a representative of pyridinium-based ionic liquids (ILs). It is found that the relative stability for ion pair configurations is synergically determined by the electrostatic attractions and the H-bond interactions between the ions of opposite charge. [BPy+][BF4 -] IL possesses strong long-range ordered structure with cations and anions alternately arranging. The spatial distributions of anions and cations around the given cations are clearly shown, and T-shaped orientation is indicated to play a key role in the interaction between two pyridine rings. DFT calculations and MD simulations uniformly suggest that the H-bonds of the fluorine atoms with the hydrogen atoms on the pyridine rings are stronger than those of the fluorine atoms with the butyl chain hydrogens. The present results can offer useful information for understanding the physicochemical properties of [BPy+][BF4 -] IL and further designing new pyridinium-based ILs.
机译：进行了密度泛函理论（DFT）计算与分子动力学（MD）模拟相结合，以详细显示四丁基硼酸1-丁基吡啶鎓（[BPy +] [BF4-]）的结构特征，该化合物是基于吡啶鎓的离子液体（ILs）的代表）。发现离子对构型的相对稳定性由静电引力和相反电荷的离子之间的氢键相互作用协同确定。 [BPy +] [BF4-] IL具有很强的远距离有序结构，阳离子和阴离子交替排列。清楚地显示了给定阳离子周围的阴离子和阳离子的空间分布，并指出T形取向在两个吡啶环之间的相互作用中起关键作用。 DFT计算和MD模拟一致地表明，在吡啶环上的氟原子与氢原子的H键强于在丁基链上的氢与氟原子的H键。本研究结果可为理解[BPy +] [BF4-] IL的理化性质和进一步设计新的基于吡啶鎓的ILs提供有用的信息。

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