1,4-di(3,5-dicarboxyphenyl)-2,3,5,6-tetramethylbenzene | 1119195-99-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,4-di(3,5-dicarboxyphenyl)-2,3,5,6-tetramethylbenzene
• 英文别名: 2',3',5',6'-Tetramethyl-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid；5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethylphenyl]benzene-1,3-dicarboxylic acid
• CAS: 1119195-99-1
• 化学式: C₂₆H₂₂O₈
• 分子量: 462.456
• InChiKey: SJOTYMPLFGUFCB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  149
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N,N-二甲基甲酰胺 、 copper(II) nitrate trihydrate 、 1,4-di(3,5-dicarboxyphenyl)-2,3,5,6-tetramethylbenzene 在 HCl 、 LiCl 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites

  摘要：

  A series of isostructural metal-organic framework polymers of composition [Cu-2(L)(H2O)(2)] (L=tetracarboxylate ligands), denoted NOTT-nnn, has been synthesized and characterized. Single crystal X-ray structures confirm the complexes to contain binuclear Cu(II) paddlewheel nodes each bridged by four carboxylate centers to give a NbO-type network of 6(4).8(2) topology. These complexes are activated by solvent exchange with acetone coupled to heating cycles under vacuum to afford the desolvated porous materials NOTT-100 to NOTT-109. These incorporate a vacant coordination site at each Cu(II) center and have large pore volumes that contribute to the observed high H-2 adsorption. Indeed, NOTT-103 at 77 K and 60 bar shows a very high total H-2 adsorption of 77.8 mg g(-1) equivalent to 7.78 wt% [wt% = (weight of adsorbed H-2)/(weight of host material)] or 7.22 wt% [wt% = 100(weight of adsorbed H2)/(weight of host material + weight of adsorbed H-2)]. Neutron powder diffraction studies on NOTT-101 reveal three adsorption sites for this material: at the exposed Cu(II) coordination site, at the pocket formed by three {Cu-2} paddle wheels, and at the cusp of three phenyl rings. Systematic virial analysis of the H2 isotherms suggests that the H2 binding energies at these sites are very similar and the differences are smaller than 1.0 kJ mol(-1), although the adsorption enthalpies for H-2 at the exposed Cu(II) site are significantly affected by pore metrics. Introducing methyl groups or using kinked ligands to create smaller pores can enhance the isosteric heat of adsorption and improve H-2 adsorption. However, although increasing the overlap of potential energy fields of pore walls increases the heat of H-2 adsorption at low pressure, it may be detrimental to the overall adsorption capacity by reducing the pore volume.

  DOI：

  10.1021/ja806624j
• 作为产物：
  描述：

  在 potassium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 15.0h， 以90%的产率得到1,4-di(3,5-dicarboxyphenyl)-2,3,5,6-tetramethylbenzene
  参考文献：
  名称：

  [EN] SYSTEM AND METHOD FOR GENERATING AND/OR SCREENING POTENTIAL METAL-ORGANIC FRAMEWORKS
  [FR] SYSTÈME ET PROCÉDÉ DE GÉNÉRATION ET/OU DE CRIBLAGE DE RÉSEAUX MÉTALLO-ORGANIQUES POTENTIELS

  摘要：

  本文提供了一种系统地生成潜在金属-有机框架（MOFs）结构的系统和方法，给定输入的构建块库。使用计算模拟评估潜在MOFs的一个或多个材料属性。可以估计一系列材料属性（表面积、孔体积、孔径分布、粉末X射线衍射图案、甲烷吸附能力等），通过这样做，阐明可能只有通过全局视角观察MOF结构才能识别的未知结构-性质关系。除了识别结构-性质关系外，这种系统化的方法用于识别感兴趣的MOFs，以识别一个或多个可能对高压甲烷储存有用的MOFs。

  公开号：

  WO2013058844A1

文献信息

• Contracting pore channels of a magnesium-based metal–organic framework by decorating methyl groups for effective Xe/Kr separation
  作者：Liangjun Li、Xu Zhang、Wenli Xu、Mengwei Guo、Qingying Liu、Fangru Li、Tao Liu、Tao Xing、Zhi Li、Mingqing Wang、Mingbo Wu

  DOI：10.1039/d3dt04001a

  日期：2024.3.26

  A new magnesium-based metal–organic framework with unprecedented short-chain secondary building units and ultra-micropore channels approaching the kinetic diameters of Xe is fabricated by decorating methyl groups on ligands. Due to the contracted pores, this MOF exhibits very high selectivity values for Xe/Kr, which ranks it among the top porous absorbents.

  通过在配体上修饰甲基，制备了一种新型镁基金属有机框架，具有前所未有的短链二级结构单元和接近Xe动力学直径的超微孔通道。由于孔隙收缩，该 MOF 对 Xe/Kr 表现出非常高的选择性值，使其跻身顶级多孔吸收剂之列。
• METAL-ORGANIC FRAMEWORKS (MOF) FOR GAS CAPTURE
  申请人：The University of Nottingham

  公开号：US20150047505A1

  公开（公告）日：2015-02-19

  The present invention relates to a metal organic framework comprising of a metal ion (M) and an organic ligand wherein more than one hydroxy ligand are present about the metal ion. Also provided is a method for synthesising the metal-organic frameworks and their application in areas including scrubbing exhaust gas streams of acidic gases, scrubbing natural gas of acidic gases by separation or sequestration and separating C 2 H a or other VOC gases from other gas mixtures.
• US9593132B2
  申请人：——

  公开号：US9593132B2

  公开（公告）日：2017-03-14
• High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites
  作者：Xiang Lin、Irvin Telepeni、Alexander J. Blake、Anne Dailly、Craig M. Brown、Jason M. Simmons、Marco Zoppi、Gavin S. Walker、K. Mark Thomas、Timothy J. Mays、Peter Hubberstey、Neil R. Champness、Martin Schröder

  DOI：10.1021/ja806624j

  日期：2009.2.18

  A series of isostructural metal-organic framework polymers of composition [Cu-2(L)(H2O)(2)] (L=tetracarboxylate ligands), denoted NOTT-nnn, has been synthesized and characterized. Single crystal X-ray structures confirm the complexes to contain binuclear Cu(II) paddlewheel nodes each bridged by four carboxylate centers to give a NbO-type network of 6(4).8(2) topology. These complexes are activated by solvent exchange with acetone coupled to heating cycles under vacuum to afford the desolvated porous materials NOTT-100 to NOTT-109. These incorporate a vacant coordination site at each Cu(II) center and have large pore volumes that contribute to the observed high H-2 adsorption. Indeed, NOTT-103 at 77 K and 60 bar shows a very high total H-2 adsorption of 77.8 mg g(-1) equivalent to 7.78 wt% [wt% = (weight of adsorbed H-2)/(weight of host material)] or 7.22 wt% [wt% = 100(weight of adsorbed H2)/(weight of host material + weight of adsorbed H-2)]. Neutron powder diffraction studies on NOTT-101 reveal three adsorption sites for this material: at the exposed Cu(II) coordination site, at the pocket formed by three Cu-2} paddle wheels, and at the cusp of three phenyl rings. Systematic virial analysis of the H2 isotherms suggests that the H2 binding energies at these sites are very similar and the differences are smaller than 1.0 kJ mol(-1), although the adsorption enthalpies for H-2 at the exposed Cu(II) site are significantly affected by pore metrics. Introducing methyl groups or using kinked ligands to create smaller pores can enhance the isosteric heat of adsorption and improve H-2 adsorption. However, although increasing the overlap of potential energy fields of pore walls increases the heat of H-2 adsorption at low pressure, it may be detrimental to the overall adsorption capacity by reducing the pore volume.
• [EN] SYSTEM AND METHOD FOR GENERATING AND/OR SCREENING POTENTIAL METAL-ORGANIC FRAMEWORKS<br/>[FR] SYSTÈME ET PROCÉDÉ DE GÉNÉRATION ET/OU DE CRIBLAGE DE RÉSEAUX MÉTALLO-ORGANIQUES POTENTIELS
  申请人：UNIV NORTHWESTERN

  公开号：WO2013058844A1

  公开（公告）日：2013-04-25

  A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.

  本文提供了一种系统地生成潜在金属-有机框架（MOFs）结构的系统和方法，给定输入的构建块库。使用计算模拟评估潜在MOFs的一个或多个材料属性。可以估计一系列材料属性（表面积、孔体积、孔径分布、粉末X射线衍射图案、甲烷吸附能力等），通过这样做，阐明可能只有通过全局视角观察MOF结构才能识别的未知结构-性质关系。除了识别结构-性质关系外，这种系统化的方法用于识别感兴趣的MOFs，以识别一个或多个可能对高压甲烷储存有用的MOFs。