vanadyl hydrogen phosphate | 89415-02-1

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属有机体
• 英文名称: vanadyl hydrogen phosphate
• CAS: 89415-02-1
• 化学式: 2OV*H₄O₉P₂
• 分子量: 343.856
• InChiKey: YXDGFWNIUKHMHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.97
• 重原子数：
  10.0
• 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：
  206.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  水 、 磷酸 、 五氧化二钒 、 2,2'-联吡啶 、 sodium metavanadate dihydrate 在 盐酸羟胺 作用下， 以 水 为溶剂， 反应 96.0h， 以52.1%的产率得到[(vanadyl(IV))3(phosphate)2(2,2'-bipyridine)(μ-H2O)]*0.33H2O
  参考文献：
  名称：

  Magnetic properties of vanadium(IV)-based extended systems: [(VO)3(μ-PO4)2(2,2′-bpy)(μ-OH2)]·1/3H2O and (VO)2H4P2O9

  摘要：

  The magnetic properties of [(VO)(3)(mu-PO4)(2)(2,2'-bpy)(mu-OH2)]1/3H(2)O (1) and (VO)(2)H4P2O9 (2), a tubular and a layered vanadium(IV) phosphates containing triply oxido bridged V-IV dimers, are analyzed considering the Bleaney-Bowers S = 1/2 dimer model. In compound 1 the presence of an additional V-IV connected with the V-IV dimers through mu(1,2)-PO4 (3) bridges is described with a Curie-Weiss type correction. This model reproduces the magnetic properties of compound 1 with g = 1.956, J(dim) = -102.1 cm (1), theta = -0.4 cm (1) and N alpha = 278 x 10 (6) emu mol (1). In compound 2, the presence of a small percentage of paramagnetic impurity has to be considered to account for the divergence of chi(m) at low temperatures. This simple model reproduces the magnetic data of compound 2 with g = 1.99, J = -62.4 cm (1) and a 1.2% of monomeric impurity. The moderate antiferromagnetic coupling found in the triply oxido bridges V-IV dimers is justified from the structural parameters of the bridge. These studies confirm that the coupling through -O-P-O-bridges is antiferromagnetic and relatively weak, as well as previous magneto-structural correlations in this kind of oxido bridges. DFT calculations on a dinuclear fragment model for the two systems gave the following values of J(calc) = -72.4 cm (1) for 1 and J(calc) = -5.2 cm (1) for 2. These values reproduce the antiferromagnetic nature of the superexchange interactions between the V-IV centers. (C) 2012 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.10.024