| 245429-01-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 245429-01-0
• 化学式: AsHO₄*C₂O₄*C₄H₁₂N₂*OV
• 分子量: 383.04
• InChiKey: ZUFRZRCVPACQDL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -9.94
• 重原子数：
  19.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  213.97
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  哌嗪 、 vanadium(IV) oxide 、 oxalic acid dihydrate 、 砷酸、原砷酸 以 水 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Structural Characterization of the First Organically Templated Vanadyl(IV) Arsenato- and Phosphato-oxalates: (C₄H₁₂N₂)[VO(C₂O₄)HXO₄] (X = As, P)

  摘要：

  Two novel piperazinium vanadyl(IV) compounds, (C4H12N2) [VO(C2O4)HAsO4] (1) and (C4H12N2)[VO(C2O4)HPO4] (2), have been prepared under mild hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction, thermogravimetric analysis, and magnetic susceptibility. They adopt a one-dimensional structure in which ladder-like chains are constituted by the three-connected V and three-connected X (X = As for 1 and P for 2) centers. Within the infinite chains the oxalate group coordinates to each of the V centers as a bidentate ligand. They are the first inorganic/organic mixed-anion materials prepared in the vanadium arsenate and vanadium phosphate systems. Crystal data for 1: orthorhombic, P2(1)2(1)2(1), a = 6.5595(1) Angstrom, b = 12.4689(1) Angstrom, c = 14.6363(1) Angstrom, Z = 4. Crystal data for 2: as above, except a = 6.4022(4) Angstrom, b = 12.4735(8) Angstrom, c = 14.653(1) Angstrom. According to the results of TG analysis, both compounds are thermally stable to ca. 250 degrees C. Our magnetic study revealed that exchange coupling occurred between the nearest VO2+ centers along the infinite (-V-O-X-O)(2) chains. Good fits of the magnetic susceptibility data were obtained by using the Bonner and Fisher S = 1/2 linear chain model.

  DOI：

  10.1021/ic990501p