ZnF(3,5-diamino-1,2,4-triazolate) | 866451-51-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: ZnF(3,5-diamino-1,2,4-triazolate)
• 英文别名: ZnF(daTZ)；ZnF(Am2TAZ)；ZnF(3,5-diamino-1,2,4-triazole(1-))
• CAS: 866451-51-6
• 化学式: C₂H₄N₅*F*Zn
• 分子量: 182.476
• InChiKey: SGQXRQORZCQMKQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.4
• 重原子数：
  9.0
• 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：
  91.92
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ZnF(3,5-diamino-1,2,4-triazolate) 以 neat (no solvent, solid phase) 为溶剂， 生成 zinc(II) oxide
  参考文献：
  名称：

  Connecting small ligands to generate large tubular metal-organic architectures

  摘要：

  The new metal-organic framework materials, ZnF(Am(2)TAZ) (.) solvents and ZnF(TAZ) (.) solvents (Am2TAZ = 3,5-diamino-1,2,4-triazole, TAZ = 1,2,4-triazole), have been synthesized solvothermally and structurally characterized by either Rietveld refinement from powder XRD data or by single crystal X-ray diffraction. The three-dimensional structures of the compounds display open-ended, tubular channels, which are constituted of covalently bonded hexanuclear metallamacrocycles (Zn6F6(ligand)6). The tubular channels are subsequently covalently joined into a honeycomb-like hexagonal array to generate the three-dimensional porous framework. In the case of ZnF(Am2TAZ) (.) solvents, hydrophilic -NH2 groups point into the channels, effectively reducing their inner diameter relative to ZnF(TAZ) (.) solvents. The present compounds are isostructural to one another and to the previously reported ZnF(AmTAZ) (.) solvents (AmTAZ = 3-amino- 1,2,4-triazole), illustrative of the fact that the internal size and chemical properties of the framework may be altered by modification of the small, heterocyclic ligand. In addition to demonstrating the ability to modify the basic framework, ZnF(TAZ) (.) solvents and ZnF(Am(2)TAZ) (.) solvents are two of the most thermally stable coordination frameworks known to date. (c) 2005 Published by Elsevier Inc.

  DOI：

  10.1016/j.jssc.2005.05.038
• 作为产物：
  描述：

  3,5-二氨基-1,2,4-三氮唑 、 zinc(II) fluoride 以 水 为溶剂， 反应 48.0h， 生成 ZnF(3,5-diamino-1,2,4-triazolate)
  参考文献：
  名称：

  Investigation of the composition space diagram of the ZnF2–3,5-diamino-1,2,4-triazole–HF–H2O chemical system and structural characterization of a new fluorinated guanazolate MOF [Zn3F2]·(Am2TAZ)4

  摘要：

  The ZnF2-3,5-diamino-1,2,4-triazole-HF-H2O system has been explored by hydrothermal syntheses over a large domain of concentrations using micro-wave heating. In the composition space diagram, the crystallization areas of two fluorinated guanazolate MOFs, [Zn3F2]center dot(Am(2)TAZ)(4) (I) and the previously described [ZnF]center dot(Am(2)TAZ) (II), have been defined (with Am(2)TAZ = 3,5-diamino-1,2,4-triazolate). Compound (I) (tetragonal, P4/n n c(#126), a = 11.7055(6) angstrom, c = 7.3291(4) angstrom) was characterized by single-crystal X-ray diffraction, thermogravimetric measurement and H-1 and F-19 solid-state nuclear magnetic resonance (NMR) spectroscopy. Its crystal structure, showing a tfj topology, contains a unusual zinc double coordination. It can be described as infinite chains running along the crystallographic a- and b-directions in which clusters of Zn2N4 tetrahedra and ZnN4F2 octahedra alternate. The analysis of the ZnF2-HAm(2)TAZ-HF-H2O composition space diagram gives possible hints on a relationship between the HF concentration in solution and the zinc coordination environment in the final guanazolate fluorinated MOF obtained. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.02.016

文献信息

• Robust Metal–Triazolate Frameworks for CO₂ Capture from Flue Gas
  作者：Zhaolin Shi、Yu Tao、Jiasheng Wu、Cuizheng Zhang、Hailong He、Liuliu Long、Yongjin Lee、Tao Li、Yue-Biao Zhang

  DOI：10.1021/jacs.9b12879

  日期：2020.2.12

  Construction of thermally and chemically robust metal-organic frameworks (MOFs) is highly desirable for post-combustion CO2 capture from flue gas containing water vapor and other acidic gases. Here we report a strategy based on appending amino groups to the triazolate linkers of MOFs to achieve exceptional chemical stability against aqueous, acidic and basic conditions. These MOFs exhibit not only

  构建具有热稳定性和化学稳定性的金属有机框架 (MOF) 对于从含有水蒸气和其他酸性气体的烟道气中捕获燃烧后的 CO2 是非常理想的。在这里，我们报告了一种基于将氨基附加到 MOF 的三唑酯接头上的策略，以在水性、酸性和碱性条件下实现卓越的化学稳定性。这些 MOF 不仅表现出高达 120 的 /N2 热力学吸附选择性，而且还表现出高达 70 的 /H2O 动力学吸附选择性，这归因于它们分别位于 通道中心和 拐角处的独特吸附位点。该系列中性能最好的 MOF 具有低再生能量、在潮湿条件下高 捕获效用以及模拟烟气的良好循环性能。