ammonium tetraphenylborate-d20 | 134451-24-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ammonium tetraphenylborate-d20
• CAS: 134451-24-4
• 化学式: C₂₄H₂₀B*H₄N
• 分子量: 357.113
• InChiKey: ZWFYDLYRTYMBIL-UTMSBCJISA-O

计算性质

• 辛醇/水分配系数(LogP)：
  3.44
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  36.5
• 氢给体数：
  1.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氘代溴苯 在 sodium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 ammonium tetraphenylborate-d20
  参考文献：
  名称：

  The libration–vibration bands of the ammonium ion in ammonium tetraphenylborate: Evidence for nearly free rotation

  摘要：

  The N–H stretching and H–N–H bending regions of the infrared spectrum of the title compound (ATPB) have been examined with care. The stretching bands show rotation-like structure that we attribute to rotational motion of NH+4 in a very low barrier. The barrier has the symmetry of a tetrahedral molecule in a tetrahedral site and is characterized by the dimensionless parameter β=1. The J=0 and J=1 levels are below the barrier and the J=2 levels are above it. Slow interconversion of nuclear spin species is seen in keeping with the low barrier model. The spectra of the ATPB with some NH3D+, with a high concentration of K+ and with deuterated phenyl groups have been examined, and show spectra in keeping with the model.

  DOI：

  10.1063/1.453470