5,9,10,12-D4-1,7-C2B10H8 | 202662-07-5

• 英文名称: 5,9,10,12-D4-1,7-C2B10H8
• CAS: 202662-07-5
• 化学式: C₂H₁₂B₁₀
• 分子量: 148.196
• InChiKey: NHBIWBXUPGPZST-IRYCTXJYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  5,9,10,12-D4-1,7-C2B10H8 、 氘代苯 在 Bu₄NF 作用下， 以 四氢呋喃 、 氘代苯 为溶剂， 生成 nido-[1,2,5,6-D4-7,9-C2B9H8](1-)
  参考文献：
  名称：

  Conversion of site-specific deuterated closo-1,2- and 1,7-C2B10H12 to deuterated nido-7,8- and 7,9-[C2B9H12]− ions, respectively; mechanistic inferences. Comparisons of GIAO-NMR generated [C2B9H12]− chemical shifts with experimental values, and consideration of two principal isomers of the 7,8-[C2B9H12]− ion by comparison of geometry optimization data, NMR chemical shift data, and NMR coupling data to respective experimental data

  摘要：

  Regioselective deuterated nido-[C2B9H12](-) ions were obtained from a fluoride ion promoted debor reaction of deuterated closo-1,X-C2B10H12 (X = 2, 7) cage compounds. The position(s) of the deuterium atom(s) in the product, as determined by NMR, were consistent with the prior suggestion that a boron neighboring both cage carbons in the starting material is the atom that is removed in this reaction. Ab-initio geometry optimized structures of the nido systems were obtained and compared with available literature structures; and ab-initio/NMR calculated data, as well as FPT-INDO calculational results are compared with the experimental data for the two probable structures previously proposed for the 7,8- isomer of the nido-[C2B9H12](-) ion. Additionally, ab-initio/NMR calculations on geometry optimized structures were used to confirm B-11 NMR assignments. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00054-7