InTREN | 1027327-79-2

• 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: InTREN
• 英文别名: 2-[(5-methyl-1H-indol-3-yl)methylideneamino]-N,N-bis[2-[(5-methyl-1H-indol-3-yl)methylideneamino]ethyl]ethanamine
• CAS: 1027327-79-2
• 化学式: C₃₆H₃₉N₇
• 分子量: 569.753
• InChiKey: WEFUDIZETGIXGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  43
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  87.7
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  nickel(II) tetrafluoroborate hexahydrate 、 InTREN 以 乙腈 为溶剂， 以21%的产率得到
  参考文献：
  名称：

  A new tripodal poly-imine indole-containing ligand: Synthesis, complexation, spectroscopic and theoretical studies

  摘要：

  A novel flexible tripodal ligand derived from 3-methylindole, ("InTREN" L), and its mononuclear Zn(II), Cu(II), Ni(II), Hg(II) and Pd(II) complexes are described. All compounds gave analytically pure solid samples. Characterisation of the compounds was accomplished by H-1 NMR, IR and absorption spectroscopies, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) and elemental analysis and their geometry optimized using density functional theory (DFT).Time-dependent-density functional theory (TD-DFT) calculations have been used to assign the lowest energy absorption bands of the free ligand and the Zn(II) complex. The system is a very good candidate for in situ recognition/coordination effects by MALDI-TOF-MS spectrometry and absorption spectroscopy. The presence of three indole groups in InTREN opens up the possibility to synthesize new three-dimensional self-assembly supramolecular structures. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.11.032

文献信息

• Neutral Gold(I) Metallosupramolecular Compounds: Synthesis and Characterization, Photophysical Properties, and Density Functional Theory Studies
  作者：Laura Rodríguez、Carlos Lodeiro、João Carlos Lima、Ramon Crehuet

  DOI：10.1021/ic800266m

  日期：2008.6.2

  calculations have been used to assign the lowest energy absorption bands to LMCT N(p, tertiary amine)-->Au transitions. Photophysical characterization of the complexes shows strong luminescence in the solid state. The formation of heterobimetallic species has been detected in solution in the presence of equimolar quantities of metal cations, and their structures have been identified by a combination of spectroscopic

  三吲哚InTREN配体（L）与不同的金膦片段的反应可根据所选的膦，构建具有不同几何形状的新的金（I）配合物。当金原子与三苯基膦配体连接时，获得金属树枝状结构，而当使用三膦时，则构建中性的金（I）金属隐链体。化合物的表征通过31P 1H}和1H NMR，IR，吸收和荧光光谱，电喷雾电离质谱（ESI-MS（+））和元素分析完成，并使用密度泛函理论对化合物的几何形状进行了优化（ B3LYP）。随时间变化的密度泛函理论（TD-DFT）计算已用于为LMCT N（p，叔胺）-> Au跃迁分配最低的能量吸收带。配合物的光物理表征显示出固态的强发光。在存在等摩尔量的金属阳离子的情况下，已在溶液中检测到了异双金属物种的形成，并且已通过结合光谱学方法和质谱法鉴定了它们的结构。