[Cu(nicotinamide)(phenylmalonate(2-))(H2O)] | 1333225-46-9

• 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(nicotinamide)(phenylmalonate(2-))(H2O)]
• CAS: 1333225-46-9
• 化学式: C₆H₆N₂O*C₉H₆O₄*Cu*H₂O
• 分子量: 381.832
• InChiKey: DTXXJFALLCZLPW-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.38
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  167.74
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  ([Cu(H2O)3][Cu(phenylmalonate(2-)])(n) 、 烟酰胺 以 甲醇 、 水 为溶剂， 生成 [Cu(nicotinamide)(phenylmalonate(2-))(H2O)]
  参考文献：
  名称：

  Copper(II)-phenylmalonate complexes with the bifunctional ligands nicotinamide and isonicotinamide

  摘要：

  The use as coligands of the nicotinamide (nia) and isonicotinamide (inia) molecules in the complex formation between copper(II) and phenylmalonate [Phmal = dianion of phenylmalonic acid] yielded the compounds of formula [Cu(inia)(Phmal)(H2O)] (1) and [Cu(inia)(Phmal)(H2O)](n) (2). Although single crystals of I of appropriate size were grown, their unresolved twinning and space group ambiguity prevented a satisfactory X-ray structure determination. The crystal structure 2 consists of corrugated layers of copper(II) ions with intralayer carboxylate-phenylmalonate bridges in the anti-syn (equatorial-apical) coordination mode. A water molecule and the isonicotinamide group are coordinated to the copper atom in trans position being located above and below each layer. The Phmal ligand adopts the bidentate/monodentate coordination mode with the bidentate coordination involving one equatorial and one apical bonds, a feature which is unprecedented for the copper(II) complexes with alkyl(aryl)substituted-malonate derivatives. Intra- and interlayer H-bonds together with intralayer pi-pi type interactions between the phenyl and inia aromatic groups contribute to the stabilization of the three-dimensional supramolecular structure. Magnetic susceptibility measurements of complexes 1 and 2 in the temperature range 1.9-300 K are quasi identical and they correspond to a very weak ferromagnetic interaction between the copper(II) ions [J = +0.091(2) cm(-1) (1) and +0.097(2) cm(-1) (2) through the spin Hamiltonian for an isotropic square grid of interacting spin doublets which is defined as H = J Sigma S-i(i) . Si+1]. The strong similarity in the magnetic properties of 1 and 2 allow us to conclude that although they are not isostructural species, their structures have to be very close. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.06.006