(2-fluoro-4-methylanilinium⁺)(DB[18]crown-6)[Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)₂]^- | 1520917-59-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2-fluoro-4-methylanilinium⁺)(DB[18]crown-6)[Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)₂]^-
• 英文别名: (2-fluoro-4-methylanilinium⁺)(DB[18]crown-6)[Ni(dmit)₂]^-
• CAS: 1520917-59-2
• 化学式: C₆NiS₁₀*C₇H₈FN*C₂₀H₂₄O₆*H
• 分子量: 937.977
• InChiKey: ITAYTYOHKOHKPA-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  9.48
• 重原子数：
  52.0
• 可旋转键数：
  0.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  81.4
• 氢给体数：
  1.0
• 氢受体数：
  17.0

反应信息

• 作为产物：
  描述：

  二苯并-18-冠醚-6 、 tetrabutylammonium bis(1,3-dithiole-2-thione-4,5-dithiolate)niccolate(III) 、 以 丙酮 为溶剂， 反应 168.0h， 生成 (2-fluoro-4-methylanilinium⁺)(DB[18]crown-6)[Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)₂]^-
  参考文献：
  名称：

  Design of Crystalline Spaces for Molecular Rotations in Crystals

  摘要：

  4-Methylanilinium derivatives were used to introduce spaces for molecular rotation in crystals. The [Ni(dmit)(2)](-) (dmit(2-) = 2-thioxo-1,3-dithiole-4,5-dithiolate) salts with supramolecular cations of dibenzo[18]crown-6 (DB[18]crown-6) and 4-methylanilinium derivatives, (4-methylanilinium(+))(DB[18]crown-6)[Ni(dmit)(2)](-) (1), (2-fluoro-4-methylanilinium(+))(DB[18]crown-6)[Ni(dmit)(2)](-) (2), and (3-fluoro-4-methylanilinium(+))(DB[18]crown-6)[Ni(dmit)(2)](-) (3) were synthesized. The potential energy curves for the molecular rotations of the cations in the crystals had double minimum shapes with maxima of 100, 210, and 230 kJ mol(-1) for crystals 1, 2, and 3, respectively. Introduction of a methyl substituent at the p-position was effective in reducing the potential energy maxima. For crystals 2 and 3, large dielectric responses originating from the flip-flop motions of the cationic molecules were observed upon applying an AC voltage. The temperature-dependent magnetic susceptibilities of complexes 1, 2, and 3 followed the Curie-Weiss law, showing weak antiferromagnetic interactions.

  DOI：

  10.1021/cg4013262