4-((bis(4-(hexyloxy)phenyl)amino)styryl)-2,5-(bis(hexyloxy)phenyl)-2-cyanoacrylic acid | 1360744-05-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-((bis(4-(hexyloxy)phenyl)amino)styryl)-2,5-(bis(hexyloxy)phenyl)-2-cyanoacrylic acid
• CAS: 1360744-05-3
• 化学式: C₅₄H₇₀N₂O₆
• 分子量: 843.16
• InChiKey: XQBWGYMRSHAXPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.15
• 重原子数：
  62.0
• 可旋转键数：
  31.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  101.25
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  溴己烷 在 哌啶 、 正丁基锂 、 trans-di(μ-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II) 、 碘 、 高碘酸 、 potassium hydroxide 、 三甲胺 作用下， 以 甲醇 、 乙醚 、 乙醇 、 正己烷 、 N,N-二甲基乙酰胺 、 乙腈 为溶剂， 反应 117.33h， 生成 4-((bis(4-(hexyloxy)phenyl)amino)styryl)-2,5-(bis(hexyloxy)phenyl)-2-cyanoacrylic acid
  参考文献：
  名称：

  Alkyloxy substituted organic dyes for high voltage dye-sensitized solar cell: Effect of alkyloxy chain length on open-circuit voltage

  摘要：

  Three novel organic dyes (SB1, SB2, and SB3) containing 4-(hexyloxy)-N-(4-(hexyloxy)phenyl)-N-phenylaniline as electron donor and cyanoacrylic acid as electron acceptor bridged by alkyloxy (methyl = SB1, propyl = SB2 and hexyl = SB3) substituted p-phenylenevinylene linkers have been synthesized. Density functional theory (DFT) has employed to study electron distribution and intramolecular charge transfer. Increase in alkyl chain length in alkyloxy substituent leads to increase in open-circuit voltage (V-OC), which is found to be related to the increased electron lifetime at open-circuit condition. Under AM 1.5 G 1 sun light illumination (100 mW/cm(2)), an optimized SB3-sensitized cell show a short-circuit photocurrent density (J(SC)) of 12.83 mA/cm(2), an open-circuit voltage (V-OC) of 0.745 V and a fill factor (FF) of 0.64, corresponding to an overall conversion efficiency (eta) of 6.12%. Little degradation in eta observed over 40 days is indicative of long-term stability of the SB-series dyes. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2011.10.014