[Zn(1,4-benzenedicarboxylate)(H₂O)]*DMF | 213275-65-1

• 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: [Zn(1,4-benzenedicarboxylate)(H₂O)]*DMF
• 英文别名: [Zn(bdc)(H₂O)]*DMF；[zinc(1,4-benzenedicarboxylate)(H2O)]*(N,N-dimethylformamide)；[Zn(benzene-1,4-dicarboxylato)(dimethyl formamide)(H2O)]；(Zn(terephthalate)(H2O)*DMF)n；[Zn(terephthalato)(DMF)(H2O)]；(Zn(TPA)(H2O)*DMF)n
• CAS: 213275-65-1
• 化学式: C₃H₇NO*C₈H₄O₄*H₂O*Zn
• 分子量: 320.617
• InChiKey: LACPAAKTYFMDMS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.71
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  132.07
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  [Zn(1,4-benzenedicarboxylate)(H₂O)]*DMF 以 neat (no solvent, solid phase) 为溶剂， 生成 zinc terephthalate
  参考文献：
  名称：

  在开放的金属-有机框架中建立微孔：Zn(BDC) 的气体吸附等温线（BDC = 1,4-苯二甲酸酯）

  摘要：

  5 此类研究尚未在开放金属-有机骨架 6 的化学中建立，因此关于此类材料中存在永久性孔隙的重要问题尚未得到解答。在此，我们介绍了结晶 Zn(BDC),(DMF)(H2O) (BDC) 1,4 苯二羧酸盐和 DMF ) N,N'- 的 Zn(BDC) 微孔骨架的合成、结构表征和气体吸附等温线测量二甲基甲酰胺）。三乙胺 (0.05 mL) 和甲苯 (5 mL) 在室温下缓慢蒸气扩散到含有 Zn(NO3)2,6H2O (0.073 g, 0.246 mmol) 和 BDC 酸形式的混合物的 DMF 溶液 (2 mL) 中(0.040 g, 0.241 mmol) 用甲苯 (8 mL) 稀释产生无色棱柱形晶体，其配制成 Zn(BDC), (DMF)(H2O)。对从反应产物中获得的样品进行 X 射线单晶分析 8，揭示了由图 1 所示的构建单元组成的扩展开放框架结构。总共有四个不同但对称等效的 BDC

  DOI：

  10.1021/ja981669x
• 作为产物：
  描述：

  [zinc(1,4-benzenedicarboxylate)(H2O)2] 、 N,N-二甲基甲酰胺 以 dimethylformamide 为溶剂， 以0%的产率得到[Zn(1,4-benzenedicarboxylate)(H₂O)]*DMF
  参考文献：
  名称：

  磨碎条件下金属有机骨架的高反应活性：与有机分子材料平行

  摘要：

  相互转换变得容易：金属有机骨架（MOF）在研磨条件下具有令人惊讶的反应性，并且可以进行各种重排（参见图片）。在这方面，结果揭示了MOF与有机分子材料之间的明显相似之处。

  DOI：

  10.1002/anie.200906965

文献信息

• Antibacterial activity of three zinc-terephthalate MOFs and its relation to their structural features
  作者：Mojdeh Nakhaei、Kamran Akhbari、Mona Kalati、Anukorn Phuruangrat

  DOI：10.1016/j.ica.2021.120353

  日期：2021.7

  characterized by powder X-ray diffraction, thermogravimetric analyses, IR spectroscopy and scanning electron microscopy. The Zn2+ ion release of the MOFs was also investigated by ICP-MS to discover its role in the antimicrobial activity of MOFs.

  锌用作去角质剂，收敛剂，抗炎剂和抗菌剂，是一种钙化剂和皮肤保湿剂。在此，评估了三种基于锌的金属有机骨架作为针对革兰氏阳性菌株金黄色葡萄球菌和革兰氏阴性菌株细菌的抗菌剂。这三个MOF是MOF-5（[Zn 4 O（BDC）3 ]。（DMF）9），Zn-MOF（[Zn 3（BDC）3（H 2 O）3 ] .4DMF）和TMU-3（ [HDMA] 2 [Zn 2（BDC）3（DMA）2 ] .6DMF）（HDMA +：具有不同结构，但是由相同的前体（包括Zn（NO 3）2 ·6H 2 O和苯-1,4-二羧酸（H 2 BDC））在不同条件下合成的，具有不同的结构。它们是通过水热法合成的，还制备了它们的活化样品以评估其抗菌性能。通过粉末X射线衍射，热重分析，红外光谱和扫描电子显微镜对所得产物进行表征。还通过ICP-MS研究了MOF的Zn 2+离子释放，以发现其在MOF的抗菌活性中的作用。
• Reactivity Studies of Metal–Organic Frameworks under Vapor‐Assisted Aging: Structural Interconversions and Transformations
  作者：Panjuan Tang、Chunmei Jia、Yujie Jiang、Wei Gong、Xiaocong Cao、Junyi Yang、Wenbing Yuan

  DOI：10.1002/ejic.201600907

  日期：2016.12

  We systematically studied the chemical reactivities of 13 metal–organic frameworks (MOFs) under vapor-assisted aging (VAG) at room temperature. The MOFs aged in solvent vapor at room temperature showed unexpectedly high reactivities for transformations into structures with other coordination networks. In addition, three MOFs reacted with 4,4′-bipyridine to form three-dimensional microporous MOFs under

  我们系统地研究了 13 种金属有机骨架 (MOF) 在室温下蒸汽辅助老化 (VAG) 下的化学反应性。在室温下在溶剂蒸气中老化的 MOF 显示出出乎意料的高反应性，可以转化为具有其他配位网络的结构。此外，三种MOFs在室温下VAG条件下与4,4'-联吡啶反应形成三维微孔MOFs。
• Construction of 3D Layer-Pillared Homoligand Coordination Polymers from a 2D Layered Precursor
  作者：Jinyu Sun、Yaming Zhou、Qianrong Fang、Zhenxia Chen、Linhong Weng、Guangshan Zhu、Shilun Qiu、Dongyuan Zhao

  DOI：10.1021/ic0612303

  日期：2006.10.1

  homoligand 3D coordination polymers. First, a layered metal-organic framework Zn3(BDC)3(H2O)2 x 4DMF 1 (BDC is terephthalate, DMF is N,N-dimethylformamide) was fabricated from a H2BDC by liquid-liquid diffusion. Second, the layered product, 1, was used as a precursor to solvothermally react with further H2BDC at 140-180 degrees C, resulting in two products of BDC insertion into the layered structure

  在这里，我们提出了一种制备均聚物3D配位聚合物的新方法。首先，通过液-液扩散由H 2 BDC制备层状金属-有机骨架Zn 3（BDC）3（H 2 O）2 x 4DMF 1（BDC为对苯二甲酸酯，DMF为N，N-二甲基甲酰胺）。其次，将层状产物1用作前体，使其在140-180℃下与另外的H2BDC进行溶剂热反应，从而导致BDC的两种产物插入层状结构中。它们是[Zn3（p-BDC）4] x 2HPIP，2（HPIP是部分质子化的哌嗪）和[Zn3（p-BDC）3（H2BDC）] x（C6H15NO）x H2O x 3DMF，3（ 是三乙胺N-氧化物）。单晶X射线衍射表明，2具有mu4-BDC的层桩结构，具有一维通道，而3具有mu2-BDC的层桩结构，具有2D通道。N2吸附实验表明3具有750 m（2）/ g的相对较高的BET表面积。提出2遵循Ostwald熟化的晶体生长机理，而3的晶体结构可以通过插入机理形成。
• Solvothermal synthesis of new metal organic framework structures in the zinc–terephthalic acid–dimethyl formamide system
  作者：Henrik Fanø Clausen、Rasmus Damgaard Poulsen、Andrew D. Bond、Marie-Agnes S. Chevallier、Bo Brummerstedt Iversen

  DOI：10.1016/j.jssc.2005.08.013

  日期：2005.11

  Two new metal organic framework (MOF) structures have been obtained from the Zn-terephthalic acid (H2BDC)-dimethyl formamide (DMF) system and examined by single-crystal X-ray diffraction: Zn(C8H4O4)(C3H7NO), 1, monoclinic C2/m, a = 11.1369(5), b = 14.0217(7), c = 7.9890(4) angstrom, beta = 106.316(1)degrees, V = 1197.3(1) angstrom(3), T = 180(2) K, Z = 4, R-1 = 0.060, wR(2) = 0.169, S = 1.27; Zn(HCO2)(3)(C2H8N), 2, trigonal R (3) over barc, a = 8.1818(1), c = 22.1235(7) angstrom, V = 1282.57(5) angstrom(3), T = 180(2) K, Z = 6, R-1 = 0.014, wR(2) = 0.039, S = 1.11. Contrary to previously published structures in the same system, the crystals were obtained by solvothermal synthesis at 381 K. Structure 1 consists of 2-D layers stacked in an offset manner to accommodate DMF moieties coordinated to Zn2+ within voids in adjacent layers. Structure 2 consists of a 3-D network constructed from Zn2+ ions bridged by deprotonated formic acid moieties. Over time, the structure of 1 rearranges to Zn(C8H4O4)(C3H7NO)(H2O) [monoclinic P2(1)/n, a = 6.6456(2), b = 15.2232(5), c = 12.6148(4) angstrom, beta = 104.110(2)degrees, V = 1237.70(7) angstrom(3), T = 100(2) K, Z = 4, R-1 = 0.048, wR(2) = 0.100, S = 1.07], which is identical to the known MOF-2 structure, obtained by crystallization at ambient conditions. The three structures were determined from crystals with similar crystal habits picked from a single solvothermal synthesis batch. The study demonstrates that MOF syntheses can give not only multiple crystal structures under different conditions, but also that numerous different structures, including some that are metastable, can be formed under identical conditions. (c) 2005 Elsevier Inc. All rights reserved.
• Synthesis and Structural Characterization of a Series of Novel Zn(II)-based MOFs with Pyridine-2,5-dicarboxylate Linkers
  作者：Vera I. Isaeva、Elena V. Belyaeva、Andrew N. Fitch、Vladimir V. Chernyshev、Semen N. Klyamkin、Leonid M. Kustov

  DOI：10.1021/cg401106z

  日期：2013.12.4

  A series of novel-metal organic frameworks comprised of Zn-O-Zn dinuclear units and multidentate pyridine-2,5-dicarboxylate linkers were synthesized under mild conditions. The crystal structure and composition of the novel phases were established from synchrotron powder diffraction data. Small variations in the parameters of the synthesis led to formation of the metal-organic systems of different topologies, either 3D metal-organic frameworks (MOFs) or a OD molecular complex. The novel MOFs feature a permanent porosity. The excess hydrogen uptake measured for the selected MOF sample was about 0.9 wt % at 77 K and 1 bar. Structural examinations indicated the phase transformation in several samples caused by the absorption of the atmospheric water molecules. The thermal stability and guest-molecule content in the pores of the novel MOFs were also characterized by TGA-DSC.