• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Solvent-free click chemistry for tetrazole synthesis from 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)-Based fluorinated ionic liquids, their micellization, and density functional theory studies
【24h】

Solvent-free click chemistry for tetrazole synthesis from 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)-Based fluorinated ionic liquids, their micellization, and density functional theory studies

机译：基于1,8-二氮杂双环[5.4.0]十一碳-7-烯（DBU）的氟化离子液体合成四唑的无溶剂点击化学，其胶束化和密度泛函理论研究

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

In the present study, we have synthesized novel 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)-based fluorinated ILs (DBUF-ILs) simply by solvent-free quaternization and subsequent anion (F-) exchange reactions. The micellization behavior and density functional theory (DFT) calculations of DBUF-ILs have been conducted. The DFT calculations of some selected DBU derivatives show the N-substitution effect on DBU geometry. In addition to the geometry analysis of these DBU derivatives, HOMO and LUMO energies, and band gaps were also calculated which give insight into different types of transitions and electronic effects. The stability of the DBU derivatives was also investigated via binding energy calculations based on the DFT method. A click chemistry reaction for tetrazole formation is performed under solvent-free thermal and microwave irradiation. The yields obtained were in the range of 70-95%. Complete structural characterization of each product was accomplished by several modern techniques including H-1 NMR, C-13 NMR, EI+ and/or FAB mass spectrometry, IR and UV spectroscopy.
机译：在本研究中，我们仅通过无溶剂季铵化和随后的阴离子（F-）交换就合成了新颖的基于1,8-二氮杂双环[5.4.0]十一碳-7-烯（DBU）的氟化IL（DBUF-IL）。反应。已经进行了DBUF-IL的胶束行为和密度泛函理论（DFT）计算。一些选定的D​​BU导数的DFT计算显示N替代对DBU几何形状的影响。除了对这些DBU衍生物进行几何分析之外，还计算了HOMO和LUMO能量以及带隙，从而洞悉了不同类型的跃迁和电子效应。还通过基于DFT方法的结合能计算研究了DBU衍生物的稳定性。在无溶剂的热辐射和微波辐射下，进行四唑形成的点击化学反应。获得的产率在70-95％的范围内。通过几种现代技术，包括H-1 NMR，C-13 NMR，EI +和/或FAB质谱，IR和UV光谱，可以完成每种产品的完整结构表征。

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