Zn(2-nitroimidazolate)₂

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: Zn(2-nitroimidazolate)₂
• 英文别名: ZIF-108；Zn(2-nitroimidazole)₂；Zn(2-nitroimidazolate)2
• 化学式: 2C₃H₂N₃O₂*Zn
• 分子量: 289.526
• InChiKey: NABTYMXGVNFDOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.06
• 重原子数：
  9.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  70.13
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  nickel(II) nitrate hexahydrate 、 Zn(2-nitroimidazolate)₂ 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.17h， 生成 Ni_0.02Zn_0.98(nim)₂
  参考文献：
  名称：

  Metal-Substituted Zeolitic Imidazolate Framework ZIF-108: Gas-Sorption and Membrane-Separation Properties

  摘要：

  AbstractA series of dual‐metal zeolitic imidazolate framework (ZIF) crystals with SOD and RHO topologies was synthesised by metal substitution from ZIF‐108 (Zn(2‐nitroimidazolate)2, SOD topology) as the parent material. This was based on the concept that metal substitution of ZIF‐108 requires a much lower activation energy than homogenous nucleation owing to the metastability of ZIF‐108. In‐depth investigations of the formation processes of the daughter ZIFs indicated that the transformation of ZIF‐108 is a dissolution/heterogeneous nucleation process. Typical isostructural Co2+ substitution mainly occurs at the outer surface of ZIF‐108 and results in a core–shell structure. On the contrary, the Cu2+‐substituted ZIF has a RHO topology with a homogeneous distribution of Cu2+ ions in the structure. Substitution with Ni2+ resulted in a remarkable enhancement in adsorption selectivity toward CO2 over N2 by a factor of up to 227. With Co2+‐substituted nanoparticles as inorganic filler, a mixed matrix membrane based on polysulfone displayed greatly improved performance in the separation of H2/CH4, CO2/N2 and CO2/CH4.

  DOI：

  10.1002/chem.201402287
• 作为产物：
  描述：

  2-硝基咪唑 、 zinc(II) nitrate hexahydrate 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成 Zn(2-nitroimidazolate)₂
  参考文献：
  名称：

  类方钠石沸石咪唑酯骨架构象物的孔隙率特性

  摘要：

  沸石咪唑酯骨架 (ZIF) 的构象异构体具有其独特的孔隙率和结构稳定性。我们报告了一种新的类方钠石 ZIF（称为 β-ZIF-65（Zn））与现有的 ZIF-65（Zn）（Zn（nIm）2，nIm = 2-硝基咪唑盐）是多晶型的，但具有不同的接头方钠石笼的六元环中的构象。这种构象异构导致每个构象异构体具有独特的永久孔隙率，这已通过气体吸附测量得到证实。此外，变温 X 射线衍射分析表明，β-ZIF-65(Zn) 比 ZIF-65(Zn) 更能抵抗位移相变。在 P/P0 = 0.3 和 298 K 时，活化的 β-ZIF-65(Zn) 构象异构体比活化的 ZIF-65(Zn) 吸附的苯多 2.8 倍。这项工作表明可以发现其他类型的 ZIF 构象异构体。

  DOI：

  10.1021/jacs.8b08997

文献信息

• Porosity Properties of the Conformers of Sodalite-like Zeolitic Imidazolate Frameworks
  作者：Yejin Choi、Kyungkyou Noh、Jisu Lee、Jaheon Kim

  DOI：10.1021/jacs.8b08997

  日期：2018.11.7

  The conformational isomers of zeolitic imidazolate frameworks (ZIFs) can have their own unique porosity and structural stability. We report that a new sodalite-like ZIF (termed β-ZIF-65(Zn)) is polymorphous with as the existing ZIF-65(Zn) (Zn(nIm)2, nIm = 2-nitroimidazolate) but has a different linker conformation in the six-membered rings of sodalite cages. This conformational isomerism leads to distinctive

  沸石咪唑酯骨架 (ZIF) 的构象异构体具有其独特的孔隙率和结构稳定性。我们报告了一种新的类方钠石 ZIF（称为 β-ZIF-65（Zn））与现有的 ZIF-65（Zn）（Zn（nIm）2，nIm = 2-硝基咪唑盐）是多晶型的，但具有不同的接头方钠石笼的六元环中的构象。这种构象异构导致每个构象异构体具有独特的永久孔隙率，这已通过气体吸附测量得到证实。此外，变温 X 射线衍射分析表明，β-ZIF-65(Zn) 比 ZIF-65(Zn) 更能抵抗位移相变。在 P/P0 = 0.3 和 298 K 时，活化的 β-ZIF-65(Zn) 构象异构体比活化的 ZIF-65(Zn) 吸附的苯多 2.8 倍。这项工作表明可以发现其他类型的 ZIF 构象异构体。
• Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks
  作者：Claire L. Hobday、Thomas D. Bennett、David Fairen-Jimenez、Alexander J. Graham、Carole A. Morrison、David R. Allan、Tina Düren、Stephen A. Moggach

  DOI：10.1021/jacs.7b10897

  日期：2018.1.10

  Many zeolitic imidazolate frameworks (ZIFs) are promising candidates for use in separation technologies. Comprising large cavities interconnected by small windows they can be used, at least in principle, as molecular sieves where molecules smaller than the window size are able to diffuse into the material while larger molecules are rejected. However, "swing effect" or "gate opening" phenomena resulting in an enlargement of the windows have proven to be detrimental. Here, we present the first systematic experimental and computational study of the effect of chemical functionalization of the imidazole linker on the framework dynamics. Using high-pressure (HP) single-crystal X-ray diffraction, density functional theory, and grand canonical Monte Carlo simulations, we show that in the isostructural ZIF-8, ZIF-90, and ZIF-65 functional groups of increasing polarity (-CH3, -CHO, and -NO2) on the imidazole linkers provide control over the degree of rotation and thus the critical window diameter. On application of pressure, the substituted imidazolate rings rotate, resulting in an increase in both pore volume and content. Our results show that the interplay between the guest molecules and the chemical function of the imidazole linker is essential for directing the swing effect in ZIF frameworks and therefore the adsorption performance.
• Metal-Substituted Zeolitic Imidazolate Framework ZIF-108: Gas-Sorption and Membrane-Separation Properties
  作者：Yujie Ban、Yanshuo Li、Yuan Peng、Hua Jin、Wenmei Jiao、Xinlei Liu、Weishen Yang

  DOI：10.1002/chem.201402287

  日期：2014.9.1

  AbstractA series of dual‐metal zeolitic imidazolate framework (ZIF) crystals with SOD and RHO topologies was synthesised by metal substitution from ZIF‐108 (Zn(2‐nitroimidazolate)2, SOD topology) as the parent material. This was based on the concept that metal substitution of ZIF‐108 requires a much lower activation energy than homogenous nucleation owing to the metastability of ZIF‐108. In‐depth investigations of the formation processes of the daughter ZIFs indicated that the transformation of ZIF‐108 is a dissolution/heterogeneous nucleation process. Typical isostructural Co2+ substitution mainly occurs at the outer surface of ZIF‐108 and results in a core–shell structure. On the contrary, the Cu2+‐substituted ZIF has a RHO topology with a homogeneous distribution of Cu2+ ions in the structure. Substitution with Ni2+ resulted in a remarkable enhancement in adsorption selectivity toward CO2 over N2 by a factor of up to 227. With Co2+‐substituted nanoparticles as inorganic filler, a mixed matrix membrane based on polysulfone displayed greatly improved performance in the separation of H2/CH4, CO2/N2 and CO2/CH4.