2,8-bis(1-(4-bromophenyl)-3-phenylpyrazoline-5-yl)dibenzofuran | 1350449-48-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 2,8-bis(1-(4-bromophenyl)-3-phenylpyrazoline-5-yl)dibenzofuran
• 英文别名: 2-(4-Bromophenyl)-3-[8-[2-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]dibenzofuran-2-yl]-5-phenyl-3,4-dihydropyrazole；2-(4-bromophenyl)-3-[8-[2-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]dibenzofuran-2-yl]-5-phenyl-3,4-dihydropyrazole
• CAS: 1350449-48-7
• 化学式: C₄₂H₃₀Br₂N₄O
• 分子量: 766.534
• InChiKey: GFQPVNVFKOXKGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.2
• 重原子数：
  49
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  44.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  二苯并呋喃 在 正丁基锂 、 溴 、 potassium hydroxide 作用下， 以 乙醚 、 乙醇 、 正己烷 、 水 、 溶剂黄146 为溶剂， 反应 6.0h， 生成 2,8-bis(1-(4-bromophenyl)-3-phenylpyrazoline-5-yl)dibenzofuran
  参考文献：
  名称：

  Experimental and theoretical study of two new pyrazoline derivatives based on dibenzofuran

  摘要：

  Two novel pyrazoline derivatives, named 2,8-bis(1,3-diphenyl-pyrazoline-5-yl)dibenzofuran (A) and 2,8-bis(1-(4-bromophenyl)-3-phenyl-pyrazoline-5-yl)dibenzofuran (B), were synthesized and characterized by elemental analysis, NMR, MS and thermogravimetric analysis. The absorption and emission spectra of them were determined by experimental methods in different polar solvents and were computed using the density functional theory (DFT) and the time-dependent density functional theory (TDDFT) at the same time. The calculated absorption and emission wavelengths are in good agreement with the experimental data. The fluorescence quantum yields and fluorescence lifetimes of them in different polar solvents were studied by means of steady state and time resolved fluorescence. The calculated reorganization energy for hole and electron indicates that the two compounds are in favor of hole transport than electron transport. The results show the two compounds present high fluorescence quantum yields and excellent thermal stability. It makes them of great interest as novel fluorescent probes and optoelectronic materials. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.08.026

文献信息

• Experimental and theoretical study of two new pyrazoline derivatives based on dibenzofuran
  作者：He-ping Shi、Jian-xin Dai、Xiu-feng Zhang、Lei Xu、Long Wang、Li-wen Shi、Li Fang

  DOI：10.1016/j.saa.2011.08.026

  日期：2011.12

  Two novel pyrazoline derivatives, named 2,8-bis(1,3-diphenyl-pyrazoline-5-yl)dibenzofuran (A) and 2,8-bis(1-(4-bromophenyl)-3-phenyl-pyrazoline-5-yl)dibenzofuran (B), were synthesized and characterized by elemental analysis, NMR, MS and thermogravimetric analysis. The absorption and emission spectra of them were determined by experimental methods in different polar solvents and were computed using the density functional theory (DFT) and the time-dependent density functional theory (TDDFT) at the same time. The calculated absorption and emission wavelengths are in good agreement with the experimental data. The fluorescence quantum yields and fluorescence lifetimes of them in different polar solvents were studied by means of steady state and time resolved fluorescence. The calculated reorganization energy for hole and electron indicates that the two compounds are in favor of hole transport than electron transport. The results show the two compounds present high fluorescence quantum yields and excellent thermal stability. It makes them of great interest as novel fluorescent probes and optoelectronic materials. (C) 2011 Elsevier B.V. All rights reserved.