| 1220350-44-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1220350-44-6
• 化学式: C₆H₆N₄O₂*Zn
• 分子量: 231.529
• InChiKey: AVJZXVZBBJFCPG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.87
• 重原子数：
  13.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  116.99
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4,5-dicyano-2-methylimidazole 、 zinc(II) nitrate hexahydrate 以 N,N-二甲基甲酰胺 为溶剂， 以75%的产率得到
  参考文献：
  名称：

  咪唑盐-4-酰胺-5亚氨酸酯配体的原位合成和具有H2和CO2储存能力的微孔锌有机骨架的形成

  摘要：

  带有极性壁的狭窄通道是结构和功能特征，是基于咪唑酸酯-酰胺-亚氨酸酯配体的锌-有机骨架吸收H 2和CO 2的高容量的原因（请参见结构：橙色Zn，蓝色N，红色O，深灰色C，浅灰色H）。刚性和稳定的螯合配体通过二氰基咪唑化合物的部分水解原位合成。

  DOI：

  10.1002/anie.200906188

文献信息

• Microwave-Assisted Synthesis of Defects Metal-Imidazolate-Amide-Imidate Frameworks and Improved CO₂ Capture
  作者：Karsten Behrens、Suvendu Sekhar Mondal、Robert Nöske、Igor A. Baburin、Stefano Leoni、Christina Günter、Jens Weber、Hans-Jürgen Holdt

  DOI：10.1021/acs.inorgchem.5b01952

  日期：2015.10.19

  In this work, we report three isostructural 3D frameworks, named IFP-11 (R = Cl), IFP-12 (R = Br), and IFP-13 (R = Et) (IFP = Imidazolate Framework Potsdam) based on a cobalt(II) center and the chelating linker 2-substituted imidazolate-4-amide-5-imidate. These chelating ligands were generated in situ by partial hydrolysis of 2-substituted 4,5-dicyanoimidazoles under microwave (MW)-assisted conditions in DMF. Structure determination of these IFPs was investigated by IR spectroscopy and a combination of powder X-ray diffraction (PXRD) with structure modeling. The structural models were initially built up from the single-crystal X-ray structure determination of IFP-5 (a cobalt center and 2-methylimidazolate-4-amide-5-imidate linker based framework) and were optimized by using density functional theory calculations. Substitution on position 2 of the linker (R = Cl, Br, and Et) in the isostructural IFP-11, -12, and -13 allowed variation of the potential pore window in 1D hexagonal channels (3.8 to 1.7 angstrom A). The potential of the materials to undergo specific interactions with CO2 was measured by the isosteric heat adsorption. Further, we resynthesized zinc based IFPs, namely IFP-1 = Me), IFP-2 (R = Cl), IFP-3 (R = Br), and IFP-4 (R = Et), and cobalt based IFP-5 under MW-assisted conditions with higher yield. The transition from a nucleation phase to the pure crystalline material of IFP-1 in MW-assisted synthesis depends on reaction time. IFP-1, -3, and -5, which are synthesized by MW-assisted conditions, showed an enhancement of N-2 and CO2, compared to the analogous conventional electrical (CE) heating method based materials due to crystal defects.