tetrahydroborate-10B-10B | 17111-82-9

• 英文名称: tetrahydroborate-10B-10B
• CAS: 17111-82-9
• 化学式: BH₄
• 分子量: 14.0318
• InChiKey: CROBTXVXNQNKKO-BJUDXGSMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.45
• 重原子数：
  1.0
• 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

• 作为产物：
  描述：

  氢气 、 硼烷 以 gaseous matrix 为溶剂， 生成 <10B>B2H6 、 、 tetrahydroborate-10B-10B
  参考文献：
  名称：

  Infrared Spectrum of the Novel Electron-Deficient BH₄ Radical in Solid Neon

  摘要：

  Laser-ablated boron reacts with hydrogen on condensation in excess neon to give BH4 radical, BH4- anion, and B2H6 as the major products. Identifications are based on 10B and D substitution, DFT frequency calculations, and comparison to previous spectra. Infrared spectra of BH4 support the C2v structure deduced from previous ESR spectra and theoretical calculations with two normal B-H bonds and two long B-H bonds for this novel electron-deficient radical. NBO analysis suggests that the two long B-H bonds and the H- -H bond are one-electron bonds.

  DOI：

  10.1021/ja026572w

文献信息

• Reactions of Pulsed-Laser Evaporated Boron Atoms with Hydrogen. Infrared Spectra of Boron Hydride Intermediate Species in Solid Argon
  作者：Thomas J. Tague、Lester Andrews

  DOI：10.1021/ja00090a048

  日期：1994.6

  Pulsed-laser ablated B atoms react with H-2 upon condensation with excess argon to give BH, a (H-2)(BH) complex, and B2H6 as the major products. The initial reaction to form BH requires activation energy, and BH reacts with H-2 to give additional products. Sharp new bands at 2587.3 and 1129.2 cm(-1) exhibit natural isotopic 1:4 doublets for vibrations involving a single boron atom and disappear on annealing to 25 K. Substitution of B-10 and D gives shifts that are matched by MBPT(2) calculations of vibrational spectra for planar BH,. Broader bands at 2475.2 and 1134.3 cm(-1) exhibit similar isotopic shifts for vibrations of a BH3 submolecule and decrease on annealing to 25 K. The displacements from isolated BH3 frequencies suggest a (H-2)(BH3) complex and are in general agreement with recent quantum chemical calculations for BH5. A sharp 2679.9-cm(-1) band gives the B-10 shift predicted by MBPT(2) calculations for linear HBBH. A weak 2212.8-cm(-1) band exhibits the B-10 shift and frequency calculated for the strongest band of BH4-. Additional broad absorptions that remain on annealing are attributed to higher boranes.