Dihydrate;dihydrobromide

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 卤代有机物
• 英文名称: Dihydrate;dihydrobromide
• 英文别名: dihydrate;dihydrobromide
• 化学式: Br₂O₂
• 分子量: 191.807
• InChiKey: JVXJUBFIDOXFDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.49
• 重原子数：
  4.0
• 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：
  63.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  bromine monoxide 以 solid matrix 为溶剂， 生成 Dihydrate;dihydrobromide 、 二溴一氧化物
  参考文献：
  名称：

  Reversible Photoinitiated Isomerization Reaction of BrOBr to BrBrO:  A Combined Matrix Isolation and ab Initio Study

  摘要：

  The reversible photoinitiated isomerization reaction of BrOBr to BrBrO was measured in solid argon matrixes and calculated by multiconfigurational quasidegenerate perturbation theory (MCQDPT). The calculated vertical excitation energies are in good agreement with the experimentally observed excitation wavelengths. While the isomerization from BrOBr to BrBrO appears to be quantitative, some product loss is observed during the back reaction. The calculated excitation energies and oscillator strengths for transitions from the ground to excited states offer a detailed explanation of this behavior.

  DOI：

  10.1021/jp973082v

文献信息

• Reversible Photoinitiated Isomerization Reaction of BrOBr to BrBrO:  A Combined Matrix Isolation and ab Initio Study
  作者：Jennifer Kölm、Otto Schrems、Peter Beichert

  DOI：10.1021/jp973082v

  日期：1998.2.1

  The reversible photoinitiated isomerization reaction of BrOBr to BrBrO was measured in solid argon matrixes and calculated by multiconfigurational quasidegenerate perturbation theory (MCQDPT). The calculated vertical excitation energies are in good agreement with the experimentally observed excitation wavelengths. While the isomerization from BrOBr to BrBrO appears to be quantitative, some product loss is observed during the back reaction. The calculated excitation energies and oscillator strengths for transitions from the ground to excited states offer a detailed explanation of this behavior.