borane ammoniate | 16751-30-7

• 英文名称: borane ammoniate
• 英文别名: ammonia borane
• CAS: 16751-30-7
• 化学式: BH₆N
• 分子量: 30.0543
• InChiKey: PJYXJGDRFASJSB-BJUDXGSMSA-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：

  borane ammoniate 、 重水 以 重水 为溶剂， 生成 borane ammoniate
  参考文献：
  名称：

  Microwave spectrum, torsional barrier, and structure of BH₃NH₃

  摘要：

  The microwave spectra of nine isotopic species of borane monoammoniate (11BH3NH3, 10BH3NH3, 11BH3ND3, 10BH3ND3, 11BD3NH3, 11BH3 15NH3, 10BH3 15NH3, 11BD2HNH3, 11BH3ND2H) have been observed. The rotational constants, centrifugal distortion constants, dipole moment, torsional barrier, and molecular geometry of borane monoammoniate were determined from these spectra. The rs structure is: BN=1.6576(16) Å, BH=1.2160(17) Å, NH=1.0140(20) Å, ∠NBH=104.69(11), ∠BNH=110.28(14). The dipole moment is 5.216(17) D. The torsional barrier about the B–N bond, V3, is 2.047(9) kcal mol−1 for 11BH3ND2H and 2.008(4) kcal mol−1 for 11BD2HNH3.

  DOI：

  10.1063/1.444528