poly[Zn(3,5-diamino-1,2,4-triazole)(5-nitroisophthalate) monohydrate] | 1268162-29-3

• 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: poly[Zn(3,5-diamino-1,2,4-triazole)(5-nitroisophthalate) monohydrate]
• 英文别名: poly[Zn(Hdatrz)2(nip)*H2O]
• CAS: 1268162-29-3
• 化学式: C₂H₅N₅*C₈H₃NO₆*H₂O*Zn
• 分子量: 391.615
• InChiKey: DFVDQNXMPRGIBK-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.54
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  248.51
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  poly[Zn(3,5-diamino-1,2,4-triazole)(5-nitroisophthalate) monohydrate] 生成 zinc(II) oxide
  参考文献：
  名称：

  Temperature-controlled assembly of two fluorescent ZnII polymers from 3D pillared-layer framework to 2D (4, 4) layer

  摘要：

  Two ternary coordination polymers with the same ingredients but different structures, [Zn-2(datrz)(2)(niP)](n) (1) and {[Zn(Hdatrz)(nip)]center dot H2O}(n) (2) (Hdatrz = 3,5-diamino-1.2.4-triazole; nip(2-) = 5-nitroisophthalate), were respectively obtained by temperature-controlled hydrothermal reactions and fully structural characterized. Interestingly, tetrahedral Zn-II ions in 1 are linked into wavy layers by anionic mu(3)-N1,N2,N4-datrz ligands, which are further supported by deprotonated bis-monodentate nip(2-) to generate a 3D pillared-layer framework. In contrast, the tetrahedral Zn-II ions in 2 are aggregated into a (4, 4) covalent layer through alternate mu(3)-N1,N4-Hdatrz and bis-monodentate nip(2-) bridges. Thus, the competitive binding of the two polydentate ligands to the metal ion plays essential roles on the connectivity and dimensionality of the two complexes. Thermal stability and the fluorescent emissions of the two complexes were also investigated and compared. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2010.11.015
• 作为产物：
  描述：

  3,5-二氨基-1,2,4-三氮唑 、 5-硝基异酞酸 、 zinc(II) nitrate hexahydrate 在 (C₂H₅)3N 作用下， 以 水 为溶剂， 以36%的产率得到poly[Zn(3,5-diamino-1,2,4-triazole)(5-nitroisophthalate) monohydrate]
  参考文献：
  名称：

  Temperature-controlled assembly of two fluorescent ZnII polymers from 3D pillared-layer framework to 2D (4, 4) layer

  摘要：

  Two ternary coordination polymers with the same ingredients but different structures, [Zn-2(datrz)(2)(niP)](n) (1) and {[Zn(Hdatrz)(nip)]center dot H2O}(n) (2) (Hdatrz = 3,5-diamino-1.2.4-triazole; nip(2-) = 5-nitroisophthalate), were respectively obtained by temperature-controlled hydrothermal reactions and fully structural characterized. Interestingly, tetrahedral Zn-II ions in 1 are linked into wavy layers by anionic mu(3)-N1,N2,N4-datrz ligands, which are further supported by deprotonated bis-monodentate nip(2-) to generate a 3D pillared-layer framework. In contrast, the tetrahedral Zn-II ions in 2 are aggregated into a (4, 4) covalent layer through alternate mu(3)-N1,N4-Hdatrz and bis-monodentate nip(2-) bridges. Thus, the competitive binding of the two polydentate ligands to the metal ion plays essential roles on the connectivity and dimensionality of the two complexes. Thermal stability and the fluorescent emissions of the two complexes were also investigated and compared. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2010.11.015