[Na(15-crown-5)][BH4] | 100603-46-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [Na(15-crown-5)][BH4]
• 英文别名: 1,4,7,10,13-Pentaoxacyclopentadecanesodium tetrahydroborate；sodium;boranuide;1,4,7,10,13-pentaoxacyclopentadecane
• CAS: 100603-46-1；1142059-32-2
• 化学式: C₁₀H₂₄BNaO₅
• 分子量: 258.098
• InChiKey: QISBFDSFZUMIIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.36
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  46.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  15-冠醚-5 、 sodium tetrahydroborate 以 四氢呋喃 为溶剂， 生成 [Na(15-crown-5)][BH4]
  参考文献：
  名称：

  Insights into Metal Borohydride and Aluminohydride Bonding: X-Ray and Neutron Diffraction Structures and a DFT and Charge Density Study of [Na(15-crown-5)][EH₄] (E = B, Al)

  摘要：

  The neutron and X-ray structures of [Na(15-crown-5)][BH4] and [Na(15-crown-5)][AlH4], respectively, are reported, along with a topological analysis of their DFT-computed charge densities that explores the bonding between the anionic complex hydride [EH4](-)(E=B, Al) and the counterion [Na(15-crown-5)](+). In each case, the interaction is weak and mainly electrostatic in nature; however, notable differences are observed in the manner in which [BH4](-) and [AlH4](-) bind to the metal, which explains their different coordination modes. A range of unconventional E-H center dot center dot center dot H-C contacts is revealed to play an important role in the overall bonding and crystal packing of both complexes. These interactions can be classified as weak dihydrogen bonds based on the atoms in molecules approach.

  DOI：

  10.1021/ic1014187

文献信息

• Gorbunov, A. I.; Storozhenko, P. A.; Ivakina, L. V., Doklady Chemistry, 1985, vol. 285, p. 335 - 338
  作者：Gorbunov, A. I.、Storozhenko, P. A.、Ivakina, L. V.、Bulychev, B. M.、Gusev, A. I.

  DOI：——

  日期：——