3,6-di(1,2,4-triazol-1-yl)-N-ethylcarbazole | 1099830-78-0

• 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: 3,6-di(1,2,4-triazol-1-yl)-N-ethylcarbazole
• 英文别名: 3,6-di(1,2,4-triazole-1-yl)-N-ethylcarbazole；9-Ethyl-3,6-bis(1,2,4-triazol-1-yl)carbazole
• CAS: 1099830-78-0
• 化学式: C₁₈H₁₅N₇
• 分子量: 329.364
• InChiKey: MCZJYYQRVUWWEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  cobalt(II) nitrate hexahydrate 、 3,6-di(1,2,4-triazol-1-yl)-N-ethylcarbazole 以 甲醇 、 氯仿 为溶剂， 以83%的产率得到([Co(3,6-di(1,2,4-triazol-1-yl)-N-ethylcarbazole)2(water)2](nitrate)2)n
  参考文献：
  名称：

  A new ligand for the formation of a 3D structure by C–H···O, O–H···O hydrogen-bonds and π–π interactions

  摘要：

  A new functional flexible ligand: 3.6-di-(1,2,4-triazole-1-yl)-N-ethyl carbazole (L) and Co (II) coordination polymer (1) have been synthesized and investigated. Single crystal X-ray analysis has revealed that the 3D coordination polymer is formed by interchains OH center dot center dot center dot O and CH center dot center dot center dot O hydrogen-bonds, interlayers CH center dot center dot center dot O hydrogen-bonds and pi-pi interactions. NO3- and H2O play an important role in constructing 3D supramolecular architectures. The blue emissions from solid fluorescence indicate that the coordination complex 1 is a promising candidate for application in optoelectronic devices. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.05.042

文献信息

• Synthesis, crystal structure and photoluminescence of a new Cd(II) coordination polymer with unusual geometry
  作者：Wen-Qian Geng、Xian-Lei Li、Jian-Hui Yin、Hong-Ping Zhou、Jie-Ying Wu、Yu-Peng Tian

  DOI：10.1016/j.inoche.2010.07.017

  日期：2010.11

  Abstract A new coordination polymer 1 [CdL2(NO3)2]n (L: 3, 6-di-(1, 2, 4-triazole-1-yl)-N-ethylcarbazole) has been synthesized by self-assembly reaction and characterized by elemental analysis and IR spectroscopy. The single-crystal X-ray diffraction shows that the [CdL2(NO3)2]n crystallizes in the monoclinic system and C2/m space group and the Cd(II) atom is four-coordinated. The coordination polyhedron

  摘要 通过自组装反应合成了一种新型配位聚合物 1 [CdL2(NO3)2]n (L: 3, 6-di-(1, 2, 4-triazole-1-yl)-N-ethylcarbazole)通过元素分析和红外光谱表征。单晶X射线衍射表明[CdL2( )2]n在单斜晶系和C2/m空间群中结晶，Cd(II)原子为四配位。配位多面体可以描述为一个相当罕见的矩形。配位键、氢键和 π-π 相互作用塑造了 3D 网络结构。讨论了可能的形成机制。还研究了光学性质。