3-(4-((4-(4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl)phenyl)(phenyl)amino)phenyl)-2-cyanoacrylic acid | 1564287-72-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(4-((4-(4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl)phenyl)(phenyl)amino)phenyl)-2-cyanoacrylic acid
• CAS: 1564287-72-4
• 化学式: C₃₉H₃₀N₄O₄
• 分子量: 618.692
• InChiKey: PMCJCMORMGUXKZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.89
• 重原子数：
  47.0
• 可旋转键数：
  10.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  111.47
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  三苯胺 在 哌啶 、 ammonium acetate 、 三氯氧磷 作用下， 以 溶剂黄146 、 乙腈 为溶剂， 反应 94.0h， 生成 3-(4-((4-(4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl)phenyl)(phenyl)amino)phenyl)-2-cyanoacrylic acid
  参考文献：
  名称：

  Organic dyes with imidazole derivatives as auxiliary donors for dye-sensitized solar cells: Experimental and theoretical investigation

  摘要：

  In order to study the influence of different imidazole derivatives in triphenylamine-based organic dyes, two different imidazole derivatives are introduced into the phenyl ring of the triphenylamine core, coded as CD-4 and CD-6, respectively. Their photophysical, electrochemical properties and the performances of the corresponding dye-sensitized solar cells (DSSCs) are further investigated. Due to the better molar extinction coefficient, quantum efficiency (QE) and longer lifetime of excited electron, the DSSC based on CD-4 has the higher overall conversion efficiencies as 4.11% than that of CD-6 as 1.51% under full sunlight (AM 1.5G, 100 mW cm(-2)) irradiation. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were carried out to study the ground state structures, the electronic structures and the optical properties of the two dyes. The simulated UV-vis absorption spectra for the two dyes are in excellent agreement with the experimental results. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.12.024