[Cu(1-((benzotriazol-1-yl)methyl)-1H-1,2,4-triazole)Cl](n) | 1147271-34-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: [Cu(1-((benzotriazol-1-yl)methyl)-1H-1,2,4-triazole)Cl](n)
• CAS: 1147271-34-8
• 化学式: C₉H₈N₆*Cl*Cu
• 分子量: 299.202
• InChiKey: MBZODGJAPGBNIH-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.47
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  61.42
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  copper(II) choride dihydrate 、 1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole 以 水 为溶剂， 以55%的产率得到[Cu(1-((benzotriazol-1-yl)methyl)-1H-1,2,4-triazole)Cl](n)
  参考文献：
  名称：

  Self-assembly of four supramolecular architectures: From 0-D to 2-D frameworks based on an unsymmetrical N-heterocyclic ligand

  摘要：

  The computed results of the free bmt ligand reveal that the Mulliken charges of N18 and N23 are -0.391 and -0.275, respectively, and both of them have higher distributions in the highest occupied molecular orbital (HOMO) of the free ligand bmt. Based on the above results, four new complexes, [Cu(bmt)(4)] center dot (Cl)(2) center dot 4H(2)O (1), [Cu(bmt)(2)(NCS)(2)] (2), [Cu(bmt)Cl](n) (3), and [Ag(bmt)(NO3)](n) (4) [bmt = 1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole], have been synthesized and characterized by single-crystal X-ray diffraction. Complex 1 reveals a 0-D structure and further forms a 1-D supramolecular structure by intermolecular pi-pi interactions. Complex 2 also displays a 0-D structure, but it extends to 2-D supramolecular networks through weak Cu center dot center dot center dot S interactions. However, complex 3 features a 1-D wavy chain structure bearing weak Cu center dot center dot center dot Cl interactions to form 2-D networks. Complex 4 exhibits a 2-D netlike structure. The experimental results display that the coordination modes of the ligand bmt are corresponded with the computed results. Furthermore, the. fluorescence emissions of complexes 3 and 4 in a solid state at room temperature may be assigned to ligand-to-metal charge-transfer (LMCT). (C) 2008 Published by Elsevier B. V.

  DOI：

  10.1016/j.ica.2008.07.027