1-(4-(9H-carbazol-9-yl)phenyl)-2-(benzothiazol-2-yl)ethanol | 1338711-70-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1-(4-(9H-carbazol-9-yl)phenyl)-2-(benzothiazol-2-yl)ethanol
• CAS: 1338711-70-8
• 化学式: C₂₇H₂₀N₂OS
• 分子量: 420.535
• InChiKey: MLZSRKVBNLKZQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.67
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  38.05
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(4-(9H-carbazol-9-yl)phenyl)-2-(benzothiazol-2-yl)ethanol 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以51%的产率得到9-(4-(2-(benzothiazol-2-yl)vinyl)phenyl)-9H-carbazole
  参考文献：
  名称：

  Experimental and theoretical study of three new benzothiazole-fused carbazole derivatives

  摘要：

  Three new D-pi-A type compounds, each containing one benzothiazole ring as an electron acceptor and one N-ethylcarbazole group as electron donor, were synthesized and characterized by elemental analysis, NMR, MS and thermogravimetric analysis. The absorption and emission spectra of three compounds were experimentally determined in several solvents and were simultaneously computed using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The calculated reorganization energy for hole and electron indicates that three compounds are in favor of hole transport than electron transport. The calculated absorption and emission wavelengths are well coincident with the measured data. The calculated lowest-lying absorption spectra can be mainly attributed to intramolecular charge transfer (ICT). And the calculated fluorescence spectra can be mainly described as originating from an excited state with intramolecular charge transfer (ICT) character. The results show that three compounds exhibited excellent thermal stability and high fluorescence quantum yields, indicating their potential applications as excellent optoelectronic material in optical field. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.07.017
• 作为产物：
  描述：

  9-(4-溴苯基)咔唑 在 正丁基锂 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 为溶剂， 反应 0.5h， 生成 1-(4-(9H-carbazol-9-yl)phenyl)-2-(benzothiazol-2-yl)ethanol
  参考文献：
  名称：

  Experimental and theoretical study of three new benzothiazole-fused carbazole derivatives

  摘要：

  Three new D-pi-A type compounds, each containing one benzothiazole ring as an electron acceptor and one N-ethylcarbazole group as electron donor, were synthesized and characterized by elemental analysis, NMR, MS and thermogravimetric analysis. The absorption and emission spectra of three compounds were experimentally determined in several solvents and were simultaneously computed using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The calculated reorganization energy for hole and electron indicates that three compounds are in favor of hole transport than electron transport. The calculated absorption and emission wavelengths are well coincident with the measured data. The calculated lowest-lying absorption spectra can be mainly attributed to intramolecular charge transfer (ICT). And the calculated fluorescence spectra can be mainly described as originating from an excited state with intramolecular charge transfer (ICT) character. The results show that three compounds exhibited excellent thermal stability and high fluorescence quantum yields, indicating their potential applications as excellent optoelectronic material in optical field. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.07.017