[Cu(2,4'-bipyridine)(phenylmalonato)(H2O)](n) | 869103-18-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Cu(2,4'-bipyridine)(phenylmalonato)(H2O)](n)
• 英文别名: [Cu(2,4'-bpy)(Phmal)(H2O)](n)
• CAS: 869103-18-4
• 化学式: C₉H₆O₄*C₁₀H₈N₂*Cu*H₂O
• 分子量: 415.892
• InChiKey: CEZIHNBGKXALNT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.41
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  137.54
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2,4'-二吡啶 、 copper(II) phenylmalonate 、 水 以 甲醇 、 水 为溶剂， 生成 [Cu(2,4'-bipyridine)(phenylmalonato)(H2O)](n)
  参考文献：
  名称：

  Polymeric Networks of Copper(II) Phenylmalonate with Heteroaromatic N-donor Ligands:  Synthesis, Crystal Structure, and Magnetic Properties

  摘要：

  Two new phenylmalonate-bridged copper(II) complexes with the formulas [Cu(4,4'-bpy)(Phmal)]center dot 2nH(2)O (1) and [Cu(2,4'-bpy)(Phmal)(H2O](n) (2) (Phmal = phenylmalonate dianion, 4,4'-bpy = 4,4'-bipyridine, 2,4'-bpy = 2,4'-bipyridine) have been synthesized and characterized by X-ray diffraction. Complex 1 crystallizes in monoclinic space group P2(1), Z = 4, with unit cell parameters of a = 9.0837(6) angstrom, b = 9.3514(4) angstrom, c = 11.0831(8) angstrom, and beta = 107.807(6)degrees, whereas complex 2 crystallizes in orthorhombic space group C2cb, Z = 8, with unit cell parameters of a = 10.1579(7) angstrom, b = 10.3640(8) angstrom, and c = 33.313(4) angstrom. The structures of 1 and 2 consist of layers of copper(II) ions with bridging bis-monodentate phenylmalonate (1 and 2) and 4,4'-bpy (1) ligands and terminal monodentate 2,4'-bpy (2) groups. Each layer in 1 contains rectangles with dimensions of 11.08 x 4.99 angstrom(2), the edges being defined by the Phmal and 4,4'-bpy ligands. The intralayer copper-copper separations in 1 through the anti-syn equatorial-apical carboxylate-bridge and the 4,4'-bpy molecule are 4.9922(4) and 11.083(1) angstrom, respectively. The anti-syn equatorial-equatorial carboxylate bridge links the copper(II) atoms in complex 2 within each layer with a mean copper-copper separation of 5.3709(8) angstrom. The presence of 2,4'-bpy as a terminal ligand accounts for the large interlayer separation of 15.22 angstrom. The copper(H) environment presents a static pseudo-Jahn-Teller disorder which has been studied by EPR and low-temperature X-ray diffraction. Magnetic susceptibility measurements of both compounds in the temperature range 2-290 K show the occurrence of weak antiferromagnetic [J = -0.59(1) cm(-1) (1)] and ferromagnetic [J = +0.77(1) cm(-1) (2)] interactions between the copper(II) ions. The conformation of the phenylmalonate-carboxylate bridge and other structural factors, such as the planarity of the exchange pathway in 1, account for the different nature of the magnetic interaction.

  DOI：

  10.1021/ic0503986