borate monoammoniate | 22816-47-3

• 英文名称: borate monoammoniate
• 英文别名: borane ammoniate；ammonia borane
• CAS: 22816-47-3
• 化学式: BH₆N
• 分子量: 31.0543
• InChiKey: PJYXJGDRFASJSB-IGMARMGPSA-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：

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

  Quasielastic neutron scattering of –NH3 and –BH3 rotational dynamics in orthorhombic ammonia borane

  摘要：

  Energy barriers for rotation of -NH3 and -BH3 in the orthorhombic phase of ammonia borane, NH3BH3, were determined using quasielastic neutron scattering (QENS). QENS confirms the 3-site jump model of rotational diffusion and yields barrier heights of 23.6 +/- 1.0 kJ/mol and 14.8 +/- 0.4 kJ/mol for the borane and amine groups, respectively, which are comparable to barrier heights determined by recent H-2 and N-15 NMR studies suggesting no significant isotope effect on rotational motion in the orthorhombic phase of ammonia borane. Published by Elsevier B.V.

  DOI：

  10.1016/j.cplett.2008.04.130
• 作为产物：
  描述：

  sodium borohydride 、 ammonium formate 以 四氢呋喃 为溶剂， 生成 borate monoammoniate
  参考文献：
  名称：

  Quasielastic neutron scattering of –NH3 and –BH3 rotational dynamics in orthorhombic ammonia borane

  摘要：

  Energy barriers for rotation of -NH3 and -BH3 in the orthorhombic phase of ammonia borane, NH3BH3, were determined using quasielastic neutron scattering (QENS). QENS confirms the 3-site jump model of rotational diffusion and yields barrier heights of 23.6 +/- 1.0 kJ/mol and 14.8 +/- 0.4 kJ/mol for the borane and amine groups, respectively, which are comparable to barrier heights determined by recent H-2 and N-15 NMR studies suggesting no significant isotope effect on rotational motion in the orthorhombic phase of ammonia borane. Published by Elsevier B.V.

  DOI：

  10.1016/j.cplett.2008.04.130

文献信息

• Microwave spectrum, torsional barrier, and structure of BH₃NH₃
  作者：L. R. Thorne、R. D. Suenram、F. J. Lovas

  DOI：10.1063/1.444528

  日期：1983.1

  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.