vanadyl trinitrate | 1242174-26-0

• 英文名称: vanadyl trinitrate
• 英文别名: vanadyl nitrate
• CAS: 1242174-26-0；16017-37-1
• 化学式: N₃O₁₀V
• 分子量: 252.956
• InChiKey: NRKQBMOGOKEWPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.14
• 重原子数：
  14.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  174.18
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  vanadyl trinitrate 在 toluene 作用下， 以 二氯甲烷 为溶剂， 生成 vanadium nitrate
  参考文献：
  名称：

  Oxonitrates VO(NO3)3 and MoO2(NO3)2 and nitronium and nitrosonium nitratometallates as nitrating agents

  摘要：

  Dissolution of vanadium in anhydrous HNO3 followed by exposure of the solution in a dessicator over P2O5 gave liquid vanadyl trinitrate (I). The X-ray diffraction analysis of I was carried out for a single crystal grown on cooling the liquid in a sealed capillary. The structure is composed of VO(NO)(3) molecules in which the V atom has an unusually high C.N. 7; it coordinates the terminal O atom and three bidentate nitrate groups to form a distorted pentagonal bipyramid as the coordination polyhedron with the terminal O atom occupying one axial vertex. Using the GAMESS program package, ab initio calculation of the structure of VO (NO3)(3) in the liquid phase was carried out. It was shown that in all three physical states, vanadyl trinitrate retains its molecular structure almost invariable. Toluene and naphthalene nitration using I and (NO2)[Fe(NO3)(4)], NO[Cu(NO3)(3)], (NO)(3/4)(NO2)(1/4)[Zr(NO3)(5)], and MoO2(NO3)(2) proceeds at high rates at low temperatures to give an unusually high para-nitrotoluene percentage in the products as compared with the ortho-isomer. The activity of the studied compounds in the nitration of naphthalene decreases in the series VO(NO3)(3) > (NO)(3/4)(NO2)(1/4)[Zr(NO3)(5)] > MoO2(NO3)(2).

  DOI：

  10.1134/s0036023609120109
• 作为产物：
  描述：

  钒 、 硝酸 在 P₂O₅ 作用下， 以 硝酸 为溶剂， 生成 vanadyl trinitrate
  参考文献：
  名称：

  Oxonitrates VO(NO3)3 and MoO2(NO3)2 and nitronium and nitrosonium nitratometallates as nitrating agents

  摘要：

  Dissolution of vanadium in anhydrous HNO3 followed by exposure of the solution in a dessicator over P2O5 gave liquid vanadyl trinitrate (I). The X-ray diffraction analysis of I was carried out for a single crystal grown on cooling the liquid in a sealed capillary. The structure is composed of VO(NO)(3) molecules in which the V atom has an unusually high C.N. 7; it coordinates the terminal O atom and three bidentate nitrate groups to form a distorted pentagonal bipyramid as the coordination polyhedron with the terminal O atom occupying one axial vertex. Using the GAMESS program package, ab initio calculation of the structure of VO (NO3)(3) in the liquid phase was carried out. It was shown that in all three physical states, vanadyl trinitrate retains its molecular structure almost invariable. Toluene and naphthalene nitration using I and (NO2)[Fe(NO3)(4)], NO[Cu(NO3)(3)], (NO)(3/4)(NO2)(1/4)[Zr(NO3)(5)], and MoO2(NO3)(2) proceeds at high rates at low temperatures to give an unusually high para-nitrotoluene percentage in the products as compared with the ortho-isomer. The activity of the studied compounds in the nitration of naphthalene decreases in the series VO(NO3)(3) > (NO)(3/4)(NO2)(1/4)[Zr(NO3)(5)] > MoO2(NO3)(2).

  DOI：

  10.1134/s0036023609120109

文献信息

• Schmeisser, M.; Luetzow, D., Angewandte Chemie, 1954, vol. 66, p. 230 - 230
  作者：Schmeisser, M.、Luetzow, D.

  DOI：——

  日期：——
• Schmeisser, M., Angewandte Chemie, 1955, vol. 67, p. 493 - 501
  作者：Schmeisser, M.

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: V: MVol.B1, 90, page 243 - 246
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: V: MVol.B1, 91, page 246 - 247
  作者：

  DOI：——

  日期：——
• Logan, Norman, Pure and Applied Chemistry, 1986, vol. 58, p. 1147 - 1152
  作者：Logan, Norman

  DOI：——

  日期：——