• 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 >Molecular Structure and Interactions in the Ionic Liquid 1?Ethyl-3- methylimidazolium Bis(Trifluoromethylsulfonyl)imide
【24h】

Molecular Structure and Interactions in the Ionic Liquid 1?Ethyl-3- methylimidazolium Bis(Trifluoromethylsulfonyl)imide

机译：离子液体1？乙基-3-甲基咪唑鎓双（三氟甲基磺酰基）酰亚胺中的分子结构和相互作用

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

Electronic structure theory (density functional and M?ller-Plesset perturbation theory) and vibrational spectroscopy (FT-IR and Raman) are employed to study molecular interactions in the room-temperature ionic liquid 1-ethyl-3- methylimidazolium bis(trifluoromethylsulfonyl)imide. Different conformers of a cation-anion pair based on their molecular interactions are simulated in the gas phase and in a dielectric continuum solvent environment. Although the ordering of conformers in energy varies with theoretical methods, their predictions for three lowest energy conformers in the gas phase are similar. Strong C-H-N interactions between the acidic hydrogen atom of the cation imidazole ring and the nitrogen atom of the anion are predicted for either the lowest or second lowest energy conformer. In a continuum solvent, different theoretical methods yield the same ion-pair conformation for the lowest energy state. In both phases, the density functional method predicts that the anion is in a trans conformation in the lowest energy ion pair state. The theoretical results are compared with experimental observations from Raman scattering and IR absorption spectroscopies and manifestations of the molecular interactions in the vibrational spectra are discussed. The directions of the frequency shifts of the characteristic vibrations relative to the free anion and cation are explained by calculating the difference electron density coupled with electron density topography.
机译：电子结构理论（密度泛函和M？ller-Plesset微扰理论）和振动光谱（FT-IR和拉曼光谱）用于研究室温离子液体1-乙基-3-甲基咪唑鎓双（三氟甲基磺酰基）酰亚胺中的分子相互作用。在气相和介电连续溶剂环境中，基于它们的分子相互作用对阳离子-阴离子对的不同构象体进行了模拟。尽管能量中构象异构体的顺序随理论方法的变化而变化，但它们对气相中三个最低能量构象异构体的预测却相似。对于最低或第二最低能量构象异构体，预测了阳离子咪唑环的酸性氢原子与阴离子的氮原子之间的强C-H-N相互作用。在连续溶剂中，对于最低的能量状态，不同的理论方法会产生相同的离子对构象。在两个阶段中，密度泛函方法预测阴离子在最低能级离子对状态下处于反式构象。将理论结果与拉曼散射和红外吸收光谱的实验观察结果进行了比较，并讨论了振动光谱中分子相互作用的表现。通过计算与电子密度形貌相关的差分电子密度，可以解释特征振动相对于游离阴离子和阳离子的频移方向。

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