bis(acetato-O)-acetic acid-O-bis(isonicotinamide-N)copper(II) acetic acid | 641630-80-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: bis(acetato-O)-acetic acid-O-bis(isonicotinamide-N)copper(II) acetic acid
• 英文别名: copper(II)bis(isonicotinamide)diacetate diacetic acid；copper;acetic acid;pyridine-4-carboxamide;diacetate
• CAS: 641630-80-0
• 化学式: C₂H₄O₂*C₁₈H₂₂CuN₄O₈
• 分子量: 545.993
• InChiKey: QUMJQJKLIOBJTQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.95
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  267
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  tetrakis(μ-acetato-O,O')-bis(isonicotinamide-N)dicopper(II) acetonitrile 以 溶剂黄146 、 乙腈 为溶剂， 生成 bis(acetato-O)-acetic acid-O-bis(isonicotinamide-N)copper(II) acetic acid
  参考文献：
  名称：

  Directed assembly of dinuclear and mononuclear copper(ii)-carboxylates into infinite 1-D motifs using isonicotinamide as a high-yielding supramolecular reagent

  摘要：

  Isonicotinamide has been employed as a supramolecular reagent in the synthesis of five Cu(II) complexes, tetrakis(mu-acetato-O,O')-bis(isonicotinamide-N) dicopper(II) acetonitrile; trans-diaquabis(2-fluorobenzoato-O)-bis(isonicotinamide-N) copper(II), bis{bis(mu(2)-acetato-O)-acetic acid-O-bis(isonicotinamide-N) copper(II)} bis(methanol), bis(acetato-O)-acetic acid-O-bis(isonicotinamide-N) copper(II) acetic acid, bis(2-fluorobenzoato-O)-2-fluorobenzoic acid-O- bis(isonicotinamide-N) copper(II). The crystal structure determination of these compounds demonstrate that an effective supramolecular reagent can be combined with very different (chemically and structurally) inorganic building blocks and still create a family of inorganic-organic hybrid materials that all display the same principal supramolecular motifs; infinite 1-D chains. This consistency (which can be equated with a high supramolecular synthetic 'yield') has been achieved in the presence of several potentially disruptive (in a structural sense) molecules, e.g. water, methanol, and acetic acid. This illustrates that flexible or unpredictable coordination chemistry does not, in itself, necessarily prevent supramolecular synthesis using a reliable supramolecular reagent, in this case the structurally bifunctional isonicotinamide ligand.

  DOI：

  10.1039/b308446a

文献信息

• Solvent dependent formation of Cu(II) complexes based on isonicotinamide ligand
  作者：Francisco Sánchez-Férez、Laura Bayés、Mercè Font-Bardia、Josefina Pons

  DOI：10.1016/j.ica.2019.05.010

  日期：2019.8

  Five solvent-dependent Cu(II) compounds have been synthesized with [Cu(mu-OAc)(mu-Pip)(MeOH)](2) (OAc = acetate; Pip = 1,3-benzodioxolecarboxylate) and isonicotinamide (Isn) as an auxiliary ligand in different solvents. In all the compounds, Pip units are displaced resulting in dimeric [Cu(mu-OAc)(OAc)(Isn)(2)(solvent)](2) (solvent = MeOH (2a), dmf and H2O (3) or H2O and HPip (4a)), paddle-wheel [Cu(mu-OAc)(2)(Isn)](2)center dot 2dmso (5) or monomeric compounds [Cu(OAc)(2)(HOAc)(Isn)(2)]center dot HOAc (6). All of them have been characterized by analytical and ATR-FTIR techniques and their X-ray crystal structures solved. The OAc anions construct different arrays and exhibit different coordination modes depending on the solvent used. The supramolecular expansion is constantly determined by the amide-amide pattern and the role of the occluded solvent molecules. This tendency is confirmed by Hirshfeld Surface analysis. Finally, the thermal stability of compound 4a has been analyzed.