Zn(4,5-imidazoledicarboxylate(H)(1-))2(H2O)2 | 679435-25-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: Zn(4,5-imidazoledicarboxylate(H)(1-))2(H2O)2
• 英文别名: zinc;5-carboxy-1H-imidazole-4-carboxylate;dihydrate
• CAS: 679435-25-7；844699-76-9
• 化学式: C₁₀H₁₀N₄O₁₀Zn
• 分子量: 411.6
• InChiKey: QHDOJKYPHABOHJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.71
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  214
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  咪唑-4,5-二羧酸 、 zinc(II) nitrate hexahydrate 以 水 为溶剂， 以94%的产率得到Zn(4,5-imidazoledicarboxylate(H)(1-))2(H2O)2
  参考文献：
  名称：

  摘要：

  Some new transition metal imidazolehydrogendicarboxylate hydrates of empirical formula M(Himdc)(2).nH(2)O (H(2)imdc=4,5-imidazoledicarboxylic acid), where n=2 for M=Mn, Ni, Zn, Cd and n=3 for M=Co, have been prepared in aqueous solution. The compounds have been characterized by analytical, electronic and IR spectroscopic, thermal analysis and X-ray powder diffraction studies. Electronic spectroscopic data suggest that the Co and Ni compounds are of spin free (high spin) type with octahedral geometry. For these compounds, the IR bands in the region 1750-1710 cm(-1) has been assigned to stretching vibrations of the non-ionized carboxylic group, confirming that the ligand is monoionized. IR spectra also suggest the unidentate co-ordination behaviour of carboxylate (nu(asy)=1570 and nu(sym)=1390 cm(-1)) groups of the imidazoledicarboxylate monoanion. The thermal behaviour of these compounds has been studied by simultaneous TG-DTA techniques. All of these compounds are dihydrates except cobalt which is a trihydrate. Thermal decomposition studies show that they lose two water molecules endothermally in the range 200-270degreesC to give their anhydrous compounds, indicating that these water molecules are coordinated to the metal. The anhydrous compounds further decompose exothermally in the range 300-620degreesC to leave the respective metal oxides via the metal oxalate intermediates. Whereas the manganese compound undergoes pyrolytic cleavage in a single step to give the manganese carbonate as the final residue. Isomorphic nature of these compounds is evident from XRD data. Six-coordination for the metal atoms has been proposed based on the thermal analysis, visible and IR spectroscopic results.

  DOI：

  10.1023/a:1026314911438

文献信息

• Synthesis and crystal structures of metal complexes with 4,5-imidazole-dicarboxylate chelates: self-assembled structures via NH⋯O C intermolecular hydrogen bonds
  作者：Emi Shimizu、Mitsuru Kondo、Yumiko Fuwa、Ram. P. Sarker、Makoto Miyazawa、Masaru Ueno、Tetsuyoshi Naito、Kenji Maeda、Fumio Uchida

  DOI：10.1016/j.inoche.2004.09.008

  日期：2004.11

  New metal complexes with two imidazole-carboxylate sets, [Zn(hmia)(2)(H2O)(2)] (hmia = 1-hydroxymethyl-4-imidazoleacetate) (1) and [M(Himdc)(2)(H2O)(2)] (imdc = 4,5-imidazoledicarboxylate) (M = Zn (2), Co (3), Cu (4)), were synthesized and structurally characterized. For all metal complexes, coordination of the two N-O sets of chelating ligands and two water molecules produces a distorted (1-3) and an elongated (4) octahedral coordination center, in which these monomeric units are connected by various intermolecular hydrogen bonds. (C) 2004 Elsevier B.V. All rights reserved.