3-[6-[4-(1-ethyl-hexyloxy)-phenyl]-benzothiazol-2-yl]-4-hydroxy-benzoic acid | 958891-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 3-[6-[4-(1-ethyl-hexyloxy)-phenyl]-benzothiazol-2-yl]-4-hydroxy-benzoic acid
• CAS: 958891-98-0
• 化学式: C₂₈H₂₉NO₄S
• 分子量: 475.609
• InChiKey: HCNASDITPDECSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.77
• 重原子数：
  34.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  79.65
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  α,α,α-三联吡啶 、 3-[6-[4-(1-ethyl-hexyloxy)-phenyl]-benzothiazol-2-yl]-4-hydroxy-benzoic acid 、 三氯化钕 在 KH 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 [Nd(III)(3-[6-[4-(1-ethyl-hexyloxy)-phenyl]-benzothiazol-2-yl]-4-hydroxy-benzoic acid(1-))3(terpyridine)]
  参考文献：
  名称：

  Sensitized Near-IR Luminescence of Ln(III) Complexes with Benzothiazole Derivatives

  摘要：

  Lanthanide complexes with benzothiazole derivatives (Btz-R, R = OCH3 and OH) and terpyridine (tpy) ligands were synthesized, and their photophysical properties were precisely investigated. The free Btz-OCH3 ligand in toluene, excited with UV light, produced the normal emission bands around 410 nm, whereas Btz-OH produced a strong excited-state intramolecular proton transfer (ESIPT) band at 510 nm. The Ln(III) complexes (Ln = Nd, Er, and Yb) exhibited sensitized near-IR luminescence when the Btz-R ligands were excited. The sensitized luminescence quantum yields (Phi(Ln)) of the lanthanide complexes were markedly enhanced by ESIPT: for [Nd(Btz-R)(tpy)] in toluene solution, Phi(Ln) = 0.04% for Btz-OCH3 and 0.39% for Btz-OH. The sensitized luminescence of the Er(III) complexes (Phi(Ln) = 0.002% for Btz-OCH3 and 0.009% for Btz-OH) was less efficient than that of the Nd(III) complexes. This difference is due to the smaller energy gap between the emitting and ground levels of the Er(III) ion. The rate constants for the energy transfer from Btz-R to Ln(III) were about similar to 10(9) s(-1), as evaluated by the Forster resonance energy transfer mechanism.

  DOI：

  10.1021/jp0753979