| 1416042-62-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1416042-62-0
• 化学式: C₇HBrF₄O₂*C₂₁H₁₆N₂
• 分子量: 569.353
• InChiKey: SCLJLNYCDGXFIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.11
• 重原子数：
  37.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  65.98
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  4-溴-2,3,5,6-四氟苯甲酸 、 2,4,5-三苯基咪唑 以 氯仿 、 水 为溶剂， 生成
  参考文献：
  名称：

  The Formation of Hydrogen-Bond Facilitated Salts with Tunable Optical Properties: An Experimental and Theoretical Study of 2,4,5-Triphenylimidazole

  摘要：

  Adjusting and modifying the optical properties of organic fluorophores are of importance for the development of the next generation of luminescent materials. Herein, we report the tunable fluorescence of 2,4,5-triphenylimidazole (TPI) chromophore by the formation of multicomponent crystals with the supramolecular building blocks, 4-bromotetrafluorobenzene carboxylic acid and tetrafluorosuccinic acid, by means of hydrogen bonding. A change in packing fashions between two adjacent TPI molecules is observed from a staggered pattern in the pure TPI crystal to an antisymmetric parallel arrangement in the multicomponent crystals. Moreover, the obtained organic salts show red-shift emission and enhanced fluorescence lifetime compared with the pure TPI crystal. Periodic density functional theoretical (DFT) calculations suggest that the introduction of the coformers can influence the energy level structures and orbital distributions of the TPI chromophore in the multicomponent crystals. Therefore, by the combination of experimental and theoretical studies on the multicomponent organic solids, this work not only reports the supramolecular assembly of new types of photoactive solid-state materials but also provides a detailed understanding of the electronic structures of the luminescent materials.

  DOI：

  10.1021/cg3014927