[Cu(bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane)H2O] | 1445863-38-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Cu(bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane)H2O]
• 英文别名: [Cu(bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane)H₂O]；[Cu(bcppm)H₂O]
• CAS: 1445863-38-6
• 化学式: C₂₁H₁₄N₄O₄*Cu*H₂O
• 分子量: 467.928
• InChiKey: NRRATRJKGBIEKD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.18
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  147.4
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane 、 copper(II) nitrate trihydrate 在 硝酸 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以82%的产率得到[Cu(bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane)H2O]
  参考文献：
  名称：

  Post-synthetic Structural Processing in a Metal–Organic Framework Material as a Mechanism for Exceptional CO₂/N₂ Selectivity

  摘要：

  Here we report the synthesis and ceramic-like processing of a new metal-organic framework (MOF) material, [Cu(bcppm)H2O], that shows exceptionally selective separation for CO2 over N-2 (ideal adsorbed solution theory, S-ads = 590). [Cu(bcppm)H2O]center dot xS was synthesized in 82% yield by reaction of Cu(NO3)(2)center dot 2.5H(2)O with the link bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane (H(2)bcppm) and shown to have a two-dimensional 4(4)-connected structure with an eclipsed arrangement of the layers. Activation of [Cu(bcppm)H2O] generates a pore-constricted version of the material through concomitant trellis-type pore narrowing (b-axis expansion and c-axis contraction) and a 2D-to-3D transformation (a-axis contraction) to give the adsorbing form, [Cu(bcppm)H2O]-ac. The pore contraction process and 2D-to-3D transformation were probed by single-crystal and powder X-ray diffraction experiments. The 3D network and shorter hydrogen-bonding contacts do not allow [Cu(bcppm)H2O]-ac to expand under gas loading across the pressure ranges examined or following re-solvation. This exceptional separation performance is associated with a moderate adsorption enthalpy and therefore an expected low energy cost for regeneration.

  DOI：

  10.1021/ja4032049