trans,trans-2-{4-[(2-(1H-benzimidazol-2-yl)ethenyl)]styryl}-N-methylpyridine iodide | 1482521-67-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: trans,trans-2-{4-[(2-(1H-benzimidazol-2-yl)ethenyl)]styryl}-N-methylpyridine iodide
• CAS: 1482521-67-4
• 化学式: C₂₃H₂₀N₃*I
• 分子量: 465.336
• InChiKey: RTEIQJNBLMRTQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.73
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  32.56
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  碘化1,2-二甲基吡啶鎓 、 trans-2-[p-formylstyryl]benzimidazole 在 哌啶 作用下， 以 甲醇 为溶剂， 反应 12.0h， 以62.5%的产率得到trans,trans-2-{4-[(2-(1H-benzimidazol-2-yl)ethenyl)]styryl}-N-methylpyridine iodide
  参考文献：
  名称：

  Styryl dye possessing donor-π-acceptor structure – Synthesis, spectroscopic and computational studies

  摘要：

  A novel hemicyanine dye possessing donor-pi-acceptor structure that features a fixed benzimidazole ring as an electron donor and pyridinium moiety as an electron acceptor was synthesized. The structure of the hemicyanine was elucidated by means of NMR and IR spectroscopy. The dye was studied using steady-state absorption and emission spectroscopy. The analysis of experimentally recorded spectra was supported by quantum chemical calculations using density functional theory with CAM-B3LYP, LC-BLYP, LC-omega PBE and PBE0 functionals. The measurements and calculations were performed in solvents of different polarity. In particular, we found that the CAM-B3LYP and LC-omega PBE excitation energies are in very good agreement with the experimental data. Two-photon absorption of the dye was studied by Z-scan measurements. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.06.008