| 139980-20-4

• CAS: 139980-20-4
• 化学式: BH₄*Li
• 分子量: 22.0318
• InChiKey: UUKMSDRCXNLYOO-MHGBRSHDSA-N

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：

  、 氘 以 neat (no solvent, solid phase) 为溶剂， 生成 (7)Li(11)B(2)H4, orthorhombic
  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：

  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