sodium borohydride | 72901-46-3

• 英文名称: sodium borohydride
• CAS: 72901-46-3
• 化学式: BH₄*Na
• 分子量: 38.0215
• InChiKey: YOQDYZUWIQVZSF-XUGDXVOUSA-N

物化性质

• 熔点：
  >300 °C (dec.)

计算性质

• 辛醇/水分配系数(LogP)：
  -4.45
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  sodium borohydride 、 lithium chloride 以 further solvent(s) 为溶剂， 生成
  参考文献：
  名称：

  Structure and vibrational dynamics of isotopically labeled lithium borohydride using neutron diffraction and spectroscopy

  摘要：

  The crystalline structure of a Li-7 and B-11 labeled lithium borohydride has been investigated using neutron powder diffraction at 3.5, 360, and 400 K. The B-H bond lengths and H-B-H angles for the [BH4](-) tetrahedra indicated that the tetrahedra maintained a nearly ideal configuration throughout the temperature range investigated. The atomic displacement parameters at 360 K suggest that the [BH4](-) tetrahedra become increasingly disordered as a result of large amplitude librational and reorientational motions as the orthorhombic to hexagonal phase transition (T = 384 K) is approached. In the high-temperature hexagonal phase, the [BH4](-) tetrahedra displayed extreme disorder about the trigonal axis along which they are aligned. Neutron vibrational spectroscopy data were collected at 5 K over an energy range of 10-170meV, and were found to be in good agreement with prior Raman and low-resolution neutron spectroscopy studies. (C) 2007 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2007.01.031
• 作为产物：
  描述：

  trimethylamine borane 、 sodium methylate 以 not given 为溶剂， 生成 sodium borohydride
  参考文献：
  名称：

  对三硼烷（7）自由基阴离子的ESR研究

  摘要：

  三硼烷（7）的自由基阴离子B 3 H 7 · –是通过从B 3 H 8 –中提取氢而在溶液中生成的，并通过esr光谱学进行了研究；MNDO–UHF计算表明，B 3 H 7 · –具有带有单个桥连氢的环状C 2 v结构。

  DOI：

  10.1039/c39830000696

文献信息

• Materials for hydrogen storage: structure and dynamics of borane ammonia complex
  作者：Vencislav M. Parvanov、Gregory K. Schenter、Nancy J. Hess、Luke L. Daemen、Monika Hartl、Ashley C. Stowe、Donald M. Camaioni、Tom Autrey

  DOI：10.1039/b718138h

  日期：——

  these rotations. A representative molecular cluster model was assembled from the refined geometry, and the activation energies were calculated and characterized by analysis of the environmental factors that control the rotational dynamics. The barrier for independent NH3 rotation, Ea = 12.7 kJ mol−1, largely depends on the molecular conformational torsion in the solid-state geometry. The barrier for

  这 激活根据电子结构理论对低温正交晶氨硼烷中的旋转能量进行了分析和表征。绝望的11乙合成富硼硼烷11 BD 3 ND 3，并从中精制结构中子粉末衍射 175 K时的数据。该温度已被选作先前报道的范围的中值 核磁共振波谱测量这些旋转。代表性分子簇 模型是从精炼的几何体组装而成的， 激活通过分析控制旋转动力学的环境因素来计算和表征能量。NH 3独立旋转的屏障，Ë一= 12.7 kJ mol -1，很大程度上取决于固态几何结构中的分子构象扭转。BH 3独立旋转的障碍，Ë一= 38.3 kJ mol -1，是分子扭转和大斥力分子间作用的总和氢–氢互动。但是，Ë一对于内部相关的旋转和保留的分子构象，计算出= 31.1 kJ mol -1。对障碍物高度和相应的旋转路径的分析表明，BH 3的旋转 团体涉及分子的NH 3末端的强烈相关的旋转。该观察结果表明，先前报道的BH 3旋转测量的障碍对应于H 3 B–NH
• Quasielastic neutron scattering of –NH3 and –BH3 rotational dynamics in orthorhombic ammonia borane
  作者：Nancy J. Hess、Michael R. Hartman、Craig M. Brown、Eugene Mamontov、Abhijeet Karkamkar、David J. Heldebrant、Luc L. Daemen、Tom Autrey

  DOI：10.1016/j.cplett.2008.04.130

  日期：2008.6

  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.
• Dynamics of ammonia borane using neutron scattering
  作者：Craig M. Brown、Teresa L. Jacques、Nancy J. Hess、Luke L. Daemen、Eugene Mamontov、John C. Linehan、Ashley C. Stowe、Tom Autrey

  DOI：10.1016/j.physb.2006.05.063

  日期：2006.11

  We have used both the backscattering (HFBS) and time-of-flight (DCS) neutron spectrometers to investigate proton dynamics in ammonia borane, a compound of intense interest as a model for 'chemical hydrogen storage' materials. Results indicate that the deposition of ammonia borane on a mesoporous silicate results in longer proton residence times and lower energy barriers for proton motion compared to bulk ammonia borane. The reduced activation energy for proton motions may partly explain the improved thermolysis and lowering the activation barrier for the loss of the first equivalent of H-2. In addition, the phonon density of states for neat ammonia borane compares well with other spectroscopic results, with the intense peak at 22meV assigned to the librational NH3 and BH3 modes, whereas ammonia borane on MCM-41 displays a broad, featureless spectrum indicating a poorly crystalline material. Published by Elsevier B.V.