[Me2In(2-pyridyl tetrazole(-1H))]2 | 1005216-98-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Me2In(2-pyridyl tetrazole(-1H))]2
• 英文别名: [Me2In(pyN4)]2；carbanide;indium(3+);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
• CAS: 1005216-98-7
• 化学式: C₁₆H₂₀In₂N₁₀
• 分子量: 582.042
• InChiKey: ZPNQBCMZDDOGTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.82
• 重原子数：
  28
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  5-(2-吡啶基)-1H-四唑 、 三甲基铟 以 乙醚 为溶剂， 以85%的产率得到[Me2In(2-pyridyl tetrazole(-1H))]2
  参考文献：
  名称：

  Synthesis, Characterization, and Photophysical Properties of Luminescent Gallium and Indium Complexes Constructed using Tridentate 6-Azolyl-2,2′-bipyridine Chelates

  摘要：

  Three systematically functionalized 6-azolyl-2,2'-bipyridine ligands were prepared from reactions initiated by 6-cyano-2,2'-bipyridine. These ligands readily reacted with the metal alkyl reagents GaMe3 and InMe3 to afford the pentacoordinate complexes [(fpzbpy)MMe2] (1a, M = Ga; 1b, M = In), [(ftzbpy)MMe2] (2a, M = Ga; 2b, M = In), and [(N4bpy)MMe2] (3a, M = Ga; 3b, M = In), in which (fpzbpy)H, (ftzbpy)H, and (N4bpy)H denote 6-pyrazolyl-, 6-triazolyl-, and 6-tetrazolyl-substituted 2,2'bipyridine, respectively. These complexes exhibited moderate blue-green emission ranging from 412 to 493 rim. On the other hand, treatment of the bidentate 2-pyridyl tetrazole ligand (pyN(4))H with InMe3 afforded the bridged dimer [Me2In(pyN(4))](2) (4). Calculation based on time-dependent density function theory (TDDFT) showed that the S, state of complexes 1-3 is mainly attributed to an allowed intraligand pi -> pi* electronic transition located at tridentate chelating moieties, together with a small contribution (< 10%) of gallium (or indium) -> pi* (ligand) charge transfer transition. Accordingly, the corresponding emission properties of 1a-3a (or 1b-3b) can be rationalized using the correlation between the substituent effect of azolyl groups and the relative HOMO/LUMO energy level.

  DOI：

  10.1021/om700577y