bis(2-(2-hydroxyphenyl)benzothiazolate)zinc | 676448-35-4

• 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: bis(2-(2-hydroxyphenyl)benzothiazolate)zinc
• 英文别名: [Zn(BTZ)2]2；Dizinc;2-(1,3-benzothiazol-2-yl)phenolate
• CAS: 676448-35-4
• 化学式: C₅₂H₃₂N₄O₄S₄Zn₂
• 分子量: 1035.89
• InChiKey: CISZUOCQPKNZOS-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  12.14
• 重原子数：
  66
• 可旋转键数：
  0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  257
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2-(2-羟基苯基)苯并噻唑 、 zinc(II) acetate dihydrate 以 not given 为溶剂， 生成 bis(2-(2-hydroxyphenyl)benzothiazolate)zinc
  参考文献：
  名称：

  Structures, Electronic States, and Electroluminescent Properties of a Zinc(II) 2-(2-Hydroxyphenyl)benzothiazolate Complex

  摘要：

  Bis(2-(2-hydroxyphenyl)benzothiazolate)zinc (Zn(BTZ)(2)) is one of the best white electroluminescent materials used in organic light-emitting diodes (LEDs). Despite a large number of studies devoted to this complex, very little is known about its basic molecular and electronic structures and electron transport properties in LEDs. Therefore, we investigate the structures and electroluminescent properties. The unsolvated single crystal of Zn(BTZ)2 was grown and its crystalline structure was determined from X-ray diffraction data. The crystal is triclinic, space group P-1, a = 9.4890(19) Angstrom, b = 9.5687(19) Angstrom, c = 11.685(2) Angstrom, alpha = 84.38(3)degrees, beta = 78.94(3)degrees, gamma = 83.32(3)degrees. The structure of the chelate is dimeric [Zn(BTZ)(2)](2) with two isotropic Zn2+ ion centers having five-coordinate geometry. The present study provides direct evidence for the sole existence of dimeric structure in the powder and the thin film. The dimer is energetically more stable than the monomer. Analysis of the electronic structure of [Zn(BTZ)(2)](2) calculated by density functional theory reveals a localization of orbital and the distribution of four orbital "tetrads". The structural stabilities of both anion and cation and the distribution of the hole in the cation and that of the excess electron in the anion are discussed in terms of theoretical calculations. Strong intermolecular interaction may be expected to enable good electron transport properties as compared with tris(8-hydroxyquinolinato)aluminum.

  DOI：

  10.1021/ja0371505

文献信息

• Electroluminescent properties of dimeric bis(2-(2′-hydroxyl phenyl)benzthiazolate)zinc (II) complex
  作者：M. Qureshi、S. Sundar Manoharan、Samarendra P. Singh、Yashwanta N. Mahapatra

  DOI：10.1016/j.ssc.2004.11.019

  日期：2005.2

  Abstract A blue shifted photoluminescent emission in bis(2-(2′-hydroxyl phenyl)benzthiazolate)zinc (II) complex, ZBZT, arises out of the dimeric structure, typical of the localized electron density around the non-bridged ligand in the excited state of the complex. An average decay lifetime of 4.8 and 3.0 ns for the ligand and the complex, respectively indicates an energy transfer from the ligand to

  摘要 双(2-(2'-羟基苯基)苯并噻唑)锌 (II) 配合物 ZBZT 中的蓝移光致发光由二聚体结构产生，这是激发态中非桥连配体周围的局域电子密度的典型特征。复合体的状态。配体和配合物的平均衰减寿命分别为 4.8 和 3.0 ns，表明能量从配体转移到金属。与 Alq3 配合物 ϕAlq3=0.116 相比，在 DMF 溶液中观察到约 ϕZBZT=0.45 的 PL 量子效率。半经验 ZINDO/S-SCF-CI 计算支持非桥连配体部分在控制光致发光特性方面的优势。两层器件结构中异常宽的白光 (FWHM ∼220 nm) 电致发光发射显示了在不同电流密度下研究的活性层 ZBZT/TPD 界面之间形成激基复合物的特征。对于证实激基复合物形成的作用的活性层的不同厚度，验证了这种加宽的发射。