copper(II) oxydiacetate hemihydrate | 56977-72-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: copper(II) oxydiacetate hemihydrate
• 英文别名: Cu(oxydiacetate)；Cu(oda)；Cu(oda)*0.5H2O；{[(Cu(oxydiacetato))₂]·0.5H₂O}_n；{[(Cuoda)₂]·0.5H₂O}_n
• CAS: 56977-72-1
• 化学式: C₄H₄O₅*Cu*0H₂O
• 分子量: 204.626
• InChiKey: DXHBSDLJWLIFNI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.32
• 重原子数：
  11.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  120.99
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  copper(II) oxydiacetate hemihydrate 、 4-吡啶甲酰胺 以 甲醇 、 水 为溶剂， 生成 Cu(oxydiacetate)(isonicotinamide)2
  参考文献：
  名称：

  Synthesis and structures of four new compounds of the copper(II)–carboxylate–pyridinecarboxamide system

  摘要：

  The synthesis and structural characterization of four new copper compounds with formula [Cu(crot)(2)(isn)(2)(Hcrot)center dot H2O] (1), [Cu(oda)(isn)(2)] (2), [Cu(crot)(2)(nia)(2)center dot(H2O)] (3) and [Cu(oda)(nia)] (4) (crot = trans-2-butenoate, oda = oxydiacetate, isn = isonicotinamide, nia = nicotinamide) is reported. The complexes extend into 3D supramolecular structures by means of hydrogen bonds. EPR spectra of powder samples of the compounds are reported. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.03.065
• 作为产物：
  描述：

  二甘醇酸 、 copper nitrate trihydrate 在 sodium carbonate 作用下， 以 水 为溶剂， 生成 copper(II) oxydiacetate hemihydrate
  参考文献：
  名称：

  氧乙酸双铜（II）配合物与2,2'-联吡啶和1,10-菲咯啉在阴离子和阳离子表面活性剂溶液中反应的动力学和热力学

  摘要：

  研究了铜（II）与2,2'-联吡啶（bipy）和1,10-菲咯啉（phen）的氧二乙酸盐络合物的动力学和热力学稳定性。Cu 2+的双乙酸酯络合物取代反应的动力学已经在两种类型的表面活性剂溶液中研究了Bipy和phen的结构-阴离子十二烷基硫酸钠（SDS）和阳离子十六烷基三甲基溴化铵（CTAB）。已使用“ Glint”程序确定了研究反应的可观察速率常数的值。此外，使用电位滴定法（PT）研究了铜（II）与oda，phen和bipy的配合物在水溶液中的热力学稳定性。所研究的络合物作为pH值的函数的浓度分布来计算基于对数的值β PQRS已经确定。此外，还通过硝基蓝四唑（NBT）测试和循环伏安（CV）技术研究了铜（II）与联吡啶和苯酚的双乙酸氧双酯配合物的抗氧化活性。

  DOI：

  10.1016/j.molliq.2018.05.095

文献信息

• Influence of the lanthanide(<scp>iii</scp>) ion in {[Cu₃Ln₂(oda)₆(H₂O)₆]·nH₂O}_n (Ln^III: La, Gd, Yb) catalysts on the heterogeneous oxidation of olefins
  作者：P. Cancino、V. Paredes-García、C. Aliaga、P. Aguirre、D. Aravena、E. Spodine

  DOI：10.1039/c6cy02115h

  日期：——

  consideration of the redox active CuII centres as the initiators of radical species generated from TBHP, which are responsible for the oxidation process of the studied olefins. Electron paramagnetic resonance (EPR) spectra of the reaction solutions, obtained in the presence of the spin trap PBN (N-tert-butyl-α-phenylnitrone), corroborate radical species formation during the oxidation process. DFT calculations

  据报道Cu 3 Ln 2（oda）6（H 2 O ）6（H 2 O）6 ]· n H 2 O} n（Ln III：La，Gd，Yb； odaH 2：氧二乙酸）是可重复使用的多相催化剂，可氧化烯烃。观察到Ln III离子对系列催化性能的影响，其中基于Yb III的骨架表现出更大的活性。提及的杂核物质比相应的同核催化剂[Cu（oda）2 ]·0.5H 2 O} n具有更高的催化活性。t的使用在二氯乙烷/水（DCE / H 2 O）中，作为氧化剂的氢过氧化丁酯（TBHP）的转化率在苯乙烯氧化中为73-63％，在环己烯中为57-48％。在四个循环中，催化活性的损失小于10％。实验数据允许考虑使用氧化还原活性Cu II中心作为由TBHP生成的自由基物质的引发剂，这些物质负责所研究烯烃的氧化过程。在自旋阱PBN（N-叔丁基-α-苯基硝酮）存在下获得的反应溶液的电子顺磁共振（EPR）光谱证实了氧化过程中自由基的形成。DFT计算支持Ln
• Aqua(oxydiacetato-κ³<i>O</i>,<i>O</i>′,<i>O</i>′′)(pyridine-3-carboxamide-κ<i>N</i>¹)copper(II) sesquihydrate
  作者：Mireille Perec、Ricardo Baggio

  DOI：10.1107/s0108270110040989

  日期：2010.11.15

  In the monomeric title compound, [Cu(C4H4O5)(C6H6N2O)(H2O)]center dot 1.5H(2)O, the Cu-II cation is bound in a square-pyramidal coordination to a tridentate oxydiacetate (ODA) ligand, a monodentate pyridine-3-carboxamide (p3ca) ligand and one aqua ligand, where the two organic ligands form the basal plane and the water O atom occupies the unique apical site. The ODA ligand presents a slight out-of-plane puckering in its central ether O atom, while the p3ca ligand is essentially planar. The availability of efficient donors and acceptors for hydrogen bonding results in the formation of strongly linked hydrogen-bonded bilayers parallel to (101), with an interplanar distance of 3.18 (1) angstrom and a stacking separation between the bilayers of 3.10 (1) angstrom, both of them governed by extended pi-pi interactions. The disordered nature of the solvent water molecules around inversion centres is discussed. The monoaqua compound is compared with the octahedral diaqua analogue, [Cu(C4H4O5)(C6H6N2O)(H2O)(2)], reported recently [Perec & Baggio (2009). Acta Cryst. C65, m296-m298].
• Diaqua(oxydiacetato-κ³<i>O</i>,<i>O</i>′,<i>O</i>′′)(pyridine-3-carboxamide-κ<i>N</i>¹)copper(II)
  作者：Mireille Perec、Ricardo Baggio

  DOI：10.1107/s0108270109025293

  日期：2009.8.15

  In the mononuclear title compound, [Cu(C4H4O5)(C6H6N2O)(H2O)(2)], the Cu-II centre is bound to a chelating oxydiacetate ligand, a monodentate pyridine-3-carboxamide unit and two water molecules, defining an octahedral coordination where the first two ligands form the equatorial plane and the last two occupy the apical sites. The planar oxydiacetate ligand is slightly disordered at its central ether O atom. The availability of efficient donors and acceptors for hydrogen bonding results in a complex interaction scheme where each monomer links to six similar units to define a well connected three-dimensional structure. A comparison is made with related structures in the literature, and the reasons for their differences are discussed.