bis(aqua)[μ-(terephthalato-κO:κO')]copper(II)

• 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: bis(aqua)[μ-(terephthalato-κO:κO')]copper(II)
• 英文别名: copper terephthalate dihydrate；diaqua copper(II) terephthalate；[copper(II) terephthalate](H2O)2；copper;terephthalate;hydrate
• 化学式: C₈H₄O₄*Cu*2H₂O
• 分子量: 263.694
• InChiKey: ZTGXUMWCXSBABO-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.41
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  111.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  bis(aqua)[μ-(terephthalato-κO:κO')]copper(II) 以 solid 为溶剂， 生成 Cu(BDC)
  参考文献：
  名称：

  Thermal decomposition of copper(II) benzenedicarboxylates

  摘要：

  DOI：

  10.1007/bf01914343
• 作为产物：
  描述：

  disodium terephthalate 、 copper(II) sulfate 以 水 为溶剂， 生成 bis(aqua)[μ-(terephthalato-κO:κO')]copper(II)
  参考文献：
  名称：

  Copper terephthalate and its thermal decomposition products

  摘要：

  Crystalline copper terephthalate of composition Cu[C6H4(COO)(2)]center dot 2H(2)O has been synthesized by reacting aqueous solutions of sodium terephthalate and copper sulfate, and its dehydration has been studied in the temperature range 150-300 degrees C. The results indicate that its dehydration behavior depends on the heating rate. Slow heating (to 200 degrees C over a period of 24 h) removes one water molecule per formula unit near 150 degrees C and leads to the formation of an anhydrous salt and a mixture of Cu2O and CuO (a total of 12.41%) near 200 degrees C. Heating to 300 degrees C in 10 min leads to the formation of nearly phase-pure Cu2O.

  DOI：

  10.1134/s0020168507090075

文献信息

• Bis-phenanthroline copper(ii) phthalate complexes are potent in vitro antitumour agents with ‘self-activating’ metallo-nuclease and DNA binding properties
  作者：Andrew Kellett、Mark O'Connor、Malachy McCann、Mary McNamara、Patrick Lynch、Georgina Rosair、Vickie McKee、Bernie Creaven、Maureen Walsh、Siobhan McClean、Agnieszka Foltyn、Denis O'Shea、Orla Howe、Michael Devereux

  DOI：10.1039/c0dt01607a

  日期：——

  Three, structurally characterised, bis-phen Cu(II) complexes of the phthalate isomers display rapid, low micromolar in vitro cytotoxicity against a range of epithelial tumour cells. The complexes induce relaxation of supercoiled plasmid DNA in the absence of external reducing agents and display efficient CT-DNA, Poly[d(A–T)]2 and Poly[d(G–C)]2 binding.

  三种结构特征明确的双苯基Cu(II)络合物对多种上皮肿瘤细胞表现出快速、低微摩尔的体外细胞毒性。这些络合物在没有外部还原剂的情况下诱导超螺旋质粒DNA的松弛，并展示了对CT-DNA、Poly[d(A–T)]2和Poly[d(G–C)]2的高效结合。
• Comparative study of the thermal analyses of some transition metal(II) iso- and terephthalates
  作者：P.S. Bassi、B.S. Randhawa、H.S. Jamwal

  DOI：10.1016/0040-6031(85)87042-8

  日期：1985.4

  be the most appropriate in the case of iso- and terephthalates of Cu(II), while [−ln(1−α)] r ( r = 1 3 ) and ln(α/1−α) are most suitable for iso- and terephthalates of Zn(II), respectively. Comparison of the T i values led to the stability. orders: Zn(tere) ⪢ Zn(iso) ⪢ Cu(iso) ⪢ Cu(tere) and Zn(iso) ⪢ Cu(tere) ⪢ Cu(iso) ⪢ Zn(tere) for dehydration and decomposition processes, respectively.

  摘要 使用同步 DTA、TG 和 DTG 研究了 Cu(II) 和 Zn(II) 的间苯二甲酸酯和对苯二甲酸酯的分解。通过化学分析和 X 射线粉末衍射证实，最终的热解产物是相应的金属氧化物。脱水的 TG 数据被计算机化以测试各种分解模型。已发现方程 -ln(1 - α) 最适用于 Cu(II) 的间苯二甲酸酯和对苯二甲酸酯的情况，而 [-ln(1-α)] r ( r = 1 3 ) 和 ln (α/1-α) 分别最适用于 Zn(II) 的间苯二甲酸酯和对苯二甲酸酯。T i 值的比较导致稳定性。顺序：Zn(tere) ⪢ Zn(iso) ⪢ Cu(iso) ⪢ Cu(tere) 和 Zn(iso) ⪢ Cu(tere) ⪢ Cu(iso) ⪢ Zn(tere) 分别用于脱水和分解过程。
• Molecular Scalpel to Chemically Cleave Metal–Organic Frameworks for Induced Phase Transition
  作者：Xianlong Zhou、Juncai Dong、Yihan Zhu、Lingmei Liu、Yan Jiao、Huan Li、Yu Han、Kenneth Davey、Qiang Xu、Yao Zheng、Shi-Zhang Qiao

  DOI：10.1021/jacs.1c02379

  日期：2021.5.5

  4-benzenedicarboxylate) prepared from a hard acid (Cu2+) metal and a hard base ligand was chemically cleaved by l-ascorbic acid acting as chemical scalpel to fabricate a new Cu2BDC structure composed of a soft acid (Cu1+) and a hard base (BDC). Controlled phase transition was achieved by a series of redox steps to regulate the chemical state and coordination number of Cu ions, resulting in a significant

  金属-有机骨架（MOF）的自下而上的化学合成允许显着的结构多样性，因为金属中心和不同的有机连接基的不同组合。但是，制造通常符合经典的硬酸和软酸和碱（HSAB）理论。这限制了具有相反路易斯类型的金属离子和配体的所需MOF的直接合成。在这里，我们提出了一种自上而下的策略，可通过使用新型“分子手术刀”通过MOF的结构裂解来触发此相转变来突破这一局限。由硬质酸（铜制备的常规CuBDC MOF（BDC = 1,4-苯二甲酸）2+）的金属和硬碱配位体进行化学裂解由升充当化学手术刀抗坏血酸以制造新的Cu 2BDC结构由软酸（Cu 1+）和硬碱（BDC）组成。通过一系列氧化还原步骤来控制相变，以调节铜离子的化学状态和配位数，从而导致化学成分和催化活性发生重大变化。详细解释了结构断裂和重排的机理见解。我们展示了这种新颖的策略可以扩展到一般的基于铜的MOF和超分子，用于从现有的纳米结构上进行独特结构的纳米级铸造。
• Di-copper metallodrugs promote NCI-60 chemotherapy via singlet oxygen and superoxide production with tandem TA/TA and AT/AT oligonucleotide discrimination
  作者：Creina Slator、Zara Molphy、Vickie McKee、Conor Long、Tom Brown、Andrew Kellett

  DOI：10.1093/nar/gky105

  日期：2018.4.6

  In order to expand the current repertoire of cancer treatments and to help circumvent limitations associated with resistance, the identification of new metallodrugs with high potency and novel mechanisms of action is of significant importance. Here we present a class of di-copper(II) complex based on the synthetic chemical nuclease [Cu(Phen)2]+ (where Phen = 1,10-phenanthroline) that is selective against solid epithelial cancer cells from the National Cancer Institute’s 60 human cell line panel (NCI-60). Two metallodrug leads are studied and in each case two [Cu(Phen)2]+ units are bridged by a dicarboxylate linker but the length and rigidity of the linkers differ distinctly. Both agents catalyze intracellular superoxide (O2•−) and singlet oxygen (1O2) formation with radical species mediating oxidative damage within nuclear DNA in the form of double strand breaks and to the mitochondria in terms of membrane depolarization. The complexes are effective DNA binders and can discriminate AT/AT from TA/TA steps of duplex DNA through induction of distinctive Z-like DNA or by intercalative interactions.

  为了扩大目前的癌症治疗范围并帮助规避与抗药性相关的限制，鉴定具有高效力和新作用机制的新型金属药物具有重要意义。在此，我们介绍了一类基于合成化学核酸酶[Cu(Phen)2]+（其中 Phen = 1,10-菲罗啉）的二铜（II）复合物，该复合物对来自美国国家癌症研究所 60 人细胞系面板（NCI-60）的实体上皮癌细胞具有选择性。本文研究了两种金属药物的先导物，每种先导物中都有两个[Cu(Phen)2]+单元由二羧酸连接体桥接，但连接体的长度和刚性截然不同。这两种制剂都能催化细胞内超氧化物（O2--）和单线态氧（1O2）的形成，自由基物种以双链断裂的形式介导核 DNA 的氧化损伤，并以膜去极化的形式介导线粒体的氧化损伤。这些复合物是有效的 DNA 粘合剂，可通过诱导独特的 Z 型 DNA 或通过插层相互作用来区分双链 DNA 的 AT/AT 和 TA/TA 步骤。
• A Significant Two‐Dimensional Structural Transformation in a Coordination Polymer that Changes Its Electronic and Protonic Behavior
  作者：Yao Jing、Yukihiro Yoshida、Tokutaro Komatsu、Hiroshi Kitagawa

  DOI：10.1002/anie.202303778

  日期：2023.7.17

  A 2D‐to‐2D (2D: two‐dimensional) structural transformation accompanying significant bond rearrangement and coordination environment change is demonstrated in a coordination polymer (CP) comprised of copper(II) ions and terephthalate (BDC²⁻) ligands for the first time. When immersed in water, a free‐standing membrane of 2D Cu(BDC)(DMF) (Cu‐1; DMF: N,N‐dimethylformamide) transforms into 2D Cu(BDC)(H₂O)₂ (Cu‐2) while maintaining its highly oriented layered structure. In the 2D sheet, paddlewheel‐type Cu^II dimers coordinated with four bidentate BDC ligands in a square‐planar array in Cu‐1 were released to form uniform aqua‐bridged Cu^II chains, which are cross‐linked with each other by unidentate BDC ligands, in Cu‐2. The present facile approach to implement the 2D‐to‐2D transformation accompanied by bond rearrangement, which is characteristic of CPs, leads to a marked increase in in‐plane magnetic susceptibility and proton conductivity. In situ experiments in support of theoretical calculations unveiled the energy diagram that governs the unique structural transformation.

  摘要 首次在由铜（II）离子和对苯二甲酸盐（BDC2-）配体组成的配位聚合物（CP）中展示了伴随着显著的键重排和配位环境变化的二维到二维（2D：二维）的结构转变。当浸入水中时，独立的二维 Cu(BDC)(DMF)膜（Cu-1；DMF：N,N-二甲基甲酰胺）会转变为二维 Cu(BDC)(H2O)2（Cu-2），同时保持其高度取向的层状结构。在二维薄片中，Cu-1 中与四个双叉 BDC 配体配位的桨轮型 CuII 二聚体呈方阵排列，它们被释放出来，形成均匀的水桥 CuII 链，这些链在 Cu-2 中通过非双叉 BDC 配体相互交联。这种简单的方法实现了二维到二维的转变，并伴随着氯化石蜡特有的键重排，从而显著提高了面内磁感应强度和质子电导率。支持理论计算的现场实验揭示了支配这种独特结构转变的能量图。