[NdI2(THF)5][NdI4(THF)2] | 648898-57-1

• 分子结构分类: 有机化合物
• 英文名称: [NdI2(THF)5][NdI4(THF)2]
• 英文别名: neodymium(3+);oxolane;hexaiodide
• CAS: 648898-57-1
• 化学式: C₈H₁₆I₄NdO₂*C₂₀H₄₀I₂NdO₅
• 分子量: 1554.66
• InChiKey: REWPJHDFUHQOJB-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  -12.4
• 重原子数：
  43
• 可旋转键数：
  0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  64.6
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  四氢呋喃 、 三氢化钕 、 碘 以 四氢呋喃 为溶剂， 以82.3%的产率得到[NdI2(THF)5][NdI4(THF)2]
  参考文献：
  名称：

  A Convenient Route to Lanthanide Triiodide THF Solvates. Crystal Structures of LnI₃(THF)₄ [Ln = Pr] and LnI₃(THF)_3.5 [Ln = Nd, Gd, Y]

  摘要：

  The reaction between 1.5 equiv of elemental iodine and rare earth metals in powder form in THF at room temperature gives the rare earth triiodides LnI(3)(THF), in good yields. Purification by Soxhlet extraction of the crude solids with THF reliably gives the THF adducts LnI(3)(THF)(4) [Ln = La, Pr] and LnI(3)(THF)(3.5) [Ln = Nd, Sm, Gd, Dy, Er, Tm, Y] as microcrystalline solids. X-ray crystallography reveals that the early, larger lanthanide iodide PrI3(THF)(4) Crystallizes as discrete molecules having a pentagonal bipyramidal structure, whereas the later, smaller lanthanide iodides LnI(3)(THF)(3.5) [Ln = Nd, Gd, Y] crystallize as solvent-separated ion pairs [LnI(2)(THF)(5)][LnI(4)(THF)(2)] in which the cations adopt a pentagonal bipyramidal geometry and the anions adopt an octahedral geometry in the solid state.

  DOI：

  10.1021/ic034851u

文献信息

• ——
  作者：G. V. Khoroshen'kov、A. A. Fagin、M. N. Bochkarev、S. Dechert、H. Schumann

  DOI：10.1023/a:1026132017155

  日期：——

  The reactions of LnI(2) (Ln = Nd (1) or Dy (2)) with cyclopentadiene (CpH) in THF at 0 degreesC afforded the CpLnI(2)(THF)(3) complexes in 65-67% yields. The reaction of thulium diiodide (3) with an excess of CpH at 60 degreesC produced CpTmI2(THF)(3), Cp2TmI(THF)(2), and TmI3(THF)(3) in 21, 58, and 63% yields, respectively. The reactions of 1 and 2 with pentamethyl-cyclopentadiene (Cp*H) in THF were accompanied by disproportionation giving rise to the CP*(2)LnI(THF)(2) and LnI(3)(THF)(x) complexes. Neodymium triiodide was isolated in the ionic form [NdI2(THF)(5)](+)[NdI4(THF)(2)](-). Its structure and the structure of CpTmI2(THF)(3) were established by X-ray diffraction analysis.