[ZnI(1,2,4-triazole(-1H))] | 71855-22-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [ZnI(1,2,4-triazole(-1H))]
• CAS: 71855-22-6
• 化学式: C₂H₂N₃*I*Zn
• 分子量: 260.352
• InChiKey: YJHXEOSESRMYTR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.56
• 重原子数：
  7.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  39.88
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1H-1,2,4-三唑 、 zinc(II) nitrate hexahydrate 、 potassium iodide 以 水 为溶剂， 以23%的产率得到[ZnI(1,2,4-triazole(-1H))]
  参考文献：
  名称：

  Solid chemistry of the ZnII/1,2,4-triazolate/anion system: Separation of 2D isoreticular layers tuned by the terminal counteranions X (X=Cl−, Br−, I−, SCN−)

  摘要：

  An array of 2D isoreticular layers, viz. [Zn(atrz)X](infinity) (1-X; X = Cl-, Br-, I-; atrz = 3-amino-1,2.4-triazole anion), [Zn-4(atrz)(4)(SCN)(4) center dot H2O](infinity) (1 center dot SCN center dot H2O) and [Zn(trz)X](infinity) (2 center dot X; X = Cl-, Br-, I-; trz = 1.2,4-triazole anion), have been hydrothermally synthesized and structurally characterized. Compounds 1 center dot X and 1 center dot SCN center dot H2O are constructed from binuclear planar Zn-2(atrz)(2) subunits and exhibit (4,4) topological network when the Subunits are simplified as four-connected nodes. Based on changing the terminal counteranions X (X = Cl-, Br-, I-, SCN-), the average interlayer separations of 1 center dot X and 1 center dot SCN center dot H2O are enlarged, which equal to 5.851, 6.153, 6.651 and 8.292 angstrom. respectively. As a result, H2O molecules reside in the spaces between two adjacent layers of 1 center dot SCN center dot H2O. 2 and 1 are the isomorphous structures. In common with 1, the interlayeF separations of 2 - X are widened with increasing the ion radius. Solid-state luminescence properties and thermogravimetric analyses of I and 2 were investigated, respectively. (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2008.08.027