oxovanadium(IV) potassium hydrogen selenite selenite | 184172-23-4

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物
• 英文名称: oxovanadium(IV) potassium hydrogen selenite selenite
• CAS: 184172-23-4
• 化学式: HO₃Se*K*OV*O₃Se
• 分子量: 360.964
• InChiKey: WLULBNGGCFHXQX-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -8.24
• 重原子数：
  11.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  140.62
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  potassium hydroxide 、 oxovanadium(IV) sulfate 、 selenium(IV) oxide 以 水 为溶剂， 生成 oxovanadium(IV) potassium hydrogen selenite selenite
  参考文献：
  名称：

  K(VO)(SeO₃)₂H:  A New One-Dimensional Compound with Strong Hydrogen Bonding

  摘要：

  The hydrothermal synthesis, X-ray single crystal structure, magnetic properties, and solid state NMR and infrared spectroscopic data of a new compound, K(VO)(SeO3)(2)H, are described. K(VO)(SeO3)(2)H crystallizes in the monoclinic space group P2(1)/m (No. 11), with a = 7.8659(7) Angstrom, b = 10.4298(7) Angstrom, c = 4.0872(7) Angstrom, beta = 96.45(1)degrees, and Z = 4. The structure is described as parallel linear strands made of repeating [(VO)(SeO3)(2)](2-) units. The chains are held together through hydrogen bondings between selenite oxygens, weak V=O ... V=O bonds, and ionic bonds to the interchain K+ ions. The hydrogen bonding in this compound shows many characteristics of the strong hydrogen bonding with a short O-O distance of 2.459(6) Angstrom, a large down field shift of the proton NMR signal of 19 +/- 1 ppm, and a low O-H absorption frequency. However, the exact position of the hydrogen atom and, thus, the nature of the hydrogen bonding in this compound is unclear. Possible models for the hydrogen atom positions are discussed based on experimental and literature data, The magnetic susceptibility data show an antiferromagnetic coupling below 19 K. The curve can be explained with a 1-D Heisenberg model for S = 1/2 with J/k = 13.8 K and g = 1.97.

  DOI：

  10.1021/ic960624z