gallium dihydride | 105555-76-8

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 各种混合金属/非金属
• 英文名称: gallium dihydride
• CAS: 105555-76-8
• 化学式: GaH₂
• 分子量: 71.7389
• InChiKey: GNMDOOMJPWAHTR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.92
• 重原子数：
  1
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  氢化镓 、 氢气 以 solid matrix 为溶剂， 生成 gallium dihydride
  参考文献：
  名称：

  Electron spin resonance matrix isolation and ab initio theoretical investigations of ^69,71GaH₂, ^69,71GaD₂, H^69,71GaCH₃, and D^69,71GaCD₃

  摘要：

  First time electron spin resonance studies are reported for various isotopomers of GaH2 and HGaCH3. The radicals were generated in neon matrices at 4 K by the ultraviolet photoexcitation of Ga which undergoes insertion reactions with H2 and CH4. Ab initio calculations with a large uncontracted basis and configuration interaction with all single excitations from the spin-restricted Hartree–Fock configuration gave good agreement with the experimental results and supported the free atom comparison method interpretation of the hyperfine interactions. A comparison with similar radicals is presented, including BH2, AlH2, HAlCH3, HAlOH, and AlH+.

  DOI：

  10.1063/1.471974

文献信息

• Electron spin resonance matrix isolation and <i>ab</i> <i>initio</i> theoretical investigations of ^69,71GaH₂, ^69,71GaD₂, H^69,71GaCH₃, and D^69,71GaCD₃
  作者：Lon B. Knight、John J. Banisaukas、Robert Babb、Ernest R. Davidson

  DOI：10.1063/1.471974

  日期：1996.10.22

  First time electron spin resonance studies are reported for various isotopomers of GaH2 and HGaCH3. The radicals were generated in neon matrices at 4 K by the ultraviolet photoexcitation of Ga which undergoes insertion reactions with H2 and CH4. Ab initio calculations with a large uncontracted basis and configuration interaction with all single excitations from the spin-restricted Hartree–Fock configuration gave good agreement with the experimental results and supported the free atom comparison method interpretation of the hyperfine interactions. A comparison with similar radicals is presented, including BH2, AlH2, HAlCH3, HAlOH, and AlH+.