1-butyl-2-methylpyrazolium dicyanamide | 1417445-49-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-butyl-2-methylpyrazolium dicyanamide
• 英文别名: 1-butyl-2-methylpyrazol-2-ium;cyanoiminomethylideneazanide
• CAS: 1417445-49-8
• 化学式: C₂N₃*C₈H₁₅N₂
• 分子量: 205.263
• InChiKey: AGQBAVXBOVBSKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.32
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  46
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-butyl-2-methylpyrazolium iodide 、 银二氰胺 以 水 为溶剂， 生成 1-butyl-2-methylpyrazolium dicyanamide
  参考文献：
  名称：

  Pyrazolium- versus Imidazolium-Based Ionic Liquids: Structure, Dynamics and Physicochemical Properties

  摘要：

  Ionic liquids (ILs) composed of two different pyrazolium cations with dicyanamide and bis(trifluoromethanesulfonyl)imide anions have been synthesized and characterized by NMR, Kamlet-Taft solvatochromic parameters, conductivity and rheological measurements, as well as ab initio calculations. Density functional calculations for the two pyrazolium cations, 1-butyl-2-methylpyrazolium [brripz] and 1-butyl-2,3,5-trimethylpyrazolium [bm(3)pz], provide a full picture of their conformational states. Homo- and heteronuclear NOE show aggregation motives sensitive to steric hindrance and the anions' nature. Self-diffusion coefficients D for the anion and the cation have been measured by pulsed field gradient spin echo NMR (PGSE-NMR). The ionic diffusivity is influenced by their chemical structure and steric hindrance, giving the order D-cation > D-anion. for all of the examined compounds. The measured ion diffusion coefficients, viscosities, and ionic conductivity follow the Vogel-Fulcher-Tammann (VFT) equation for the temperature dependencies, and the best-fit parameters have been determined. Solvatochromic parameters indicate an increased ion association upon going from bis(trifluoromethanesulfonyl)imide to dicyanamide-based pyrazolium salts, as well as specific hydrogen bond donor capability of H atoms on the pyrazolium ring. All of these physical properties are compared to those of an analogous series of imidazolium-based ILs.

  DOI：

  10.1021/jp3107793