bis(1,3-bis(1,2,4-triazol-1-yl)propane)tetra(p-nitrobenzoate)dicopper(II) | 1208242-35-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis(1,3-bis(1,2,4-triazol-1-yl)propane)tetra(p-nitrobenzoate)dicopper(II)
• CAS: 1208242-35-6
• 化学式: C₄₂H₃₆Cu₂N₁₆O₁₆
• 分子量: 1147.94
• InChiKey: WRVUGIOWYDBXSH-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  对硝基苯甲酸 、 1,3-bis(1,2,4-triazol-1-yl)propane 、 copper(II) nitrate trihydrate 在 NaOH 作用下， 以 水 为溶剂， 以52%的产率得到bis(1,3-bis(1,2,4-triazol-1-yl)propane)tetra(p-nitrobenzoate)dicopper(II)
  参考文献：
  名称：

  Crystal structure, thermal stability and theoretical investigation on four 1,3-bis(1,2,4-triazol-1-yl)propane-based copper(II) complexes

  摘要：

  Self-assembly of flexible 1,3-bis(1,2,4-triazol-1-yl)propane (btp), inorganic Cu(II) salt and rigid benzene-based carboxylate coligand generates four complexes, {[Cu(btp)(2)(CH3OH)(H2O)]center dot H2O center dot 2ClO(4)}(n) (1), {[Cu(btp)(Hbtc)2]center dot 0.5H(2)O}(n) (2), [Cu(btp)(2)(H(3)btea)(2)](n) (3), and [Cu(btp)(nb)(2)] (4) (H(3)btc = 1,3,5-benzenetricarboxylic acid, H(4)btea = 1,2,4,5-benzenetetracarboxylic acid, Hnb = p-nitrobenzoic acid), which are fully structural characterized by single-crystal X-ray crystallography, elemental analysis, IR, and TG-DTA techniques. Structural determinations reveal that the polymeric two-dimensional (2D) Cu-btp grid-like layer for 1, 1D linear single-and double-stranded chains for 2 and 3, as well as the discrete binuclear structure for 4, are jointly directed by the coordination polyhedrons of the Cu(II) ion and the exo-bidentate bridging btp core ligand with various conformations. The theoretical calculations suggest that the trans-trans btp is the most stable conformation, and the metal binding site is collectively determined by the electron density of N donors and the spatial orientation of the btp ligand. Unexpectedly, the polycarboxylate anions in 1-4 can only act as terminal coligands not popular bridging connectors. The thermal stability of the resulting complexes is also compared. (C) 2009 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.10.014