2,4-dimethyl-1,3-dioxa-2,4-diboretane | 1000290-10-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硼酸衍生物
• 英文名称: 2,4-dimethyl-1,3-dioxa-2,4-diboretane
• 英文别名: 2,4-Dimethyl-1,3,2,4-dioxadiboretane
• CAS: 1000290-10-7
• 化学式: C₂H₆B₂O₂
• 分子量: 83.6904
• InChiKey: LUGNDMREOAVEGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.27
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  三甲基环三硼氧烷 以 neat (no solvent) 为溶剂， 生成 2,4-dimethyl-1,3-dioxa-2,4-diboretane
  参考文献：
  名称：

  Reversible Formation of Organyl(oxo)boranes (RBO) (R = C₆H₅ or CH₃) from Boroxins ((RBO)₃):  A Matrix Isolation Study

  摘要：

  Flash vacuum pyrolysis of triphenyl- and trimethylboroxin and subsequent trapping of the gas phase products in a large excess of argon at T < 20 K allows matrix isolation and characterization by IR spectroscopy of phenyl(oxo)borane and methyl(oxo)borane. The nature of the matrix isolated species, monomeric CH3BO, 1: 1 dimer complex of CH3BO, (CH3BO)(2), and (CH3BO)(3), depends strongly on the trapping temperature and matrix host gas (Ar vs Xe) with the boroxin dominating at 30 K (Ar) or 55 K (Xe). An ab initio investigation (second-order Moller-Plesset perturbation theory) of the potential energy surface for trimerization of CH3BO is in agreement with the experimental observations.

  DOI：

  10.1021/om061057i

文献信息

• Reversible Formation of Organyl(oxo)boranes (RBO) (R = C₆H₅ or CH₃) from Boroxins ((RBO)₃):  A Matrix Isolation Study
  作者：Holger F. Bettinger

  DOI：10.1021/om061057i

  日期：2007.12.1

  Flash vacuum pyrolysis of triphenyl- and trimethylboroxin and subsequent trapping of the gas phase products in a large excess of argon at T < 20 K allows matrix isolation and characterization by IR spectroscopy of phenyl(oxo)borane and methyl(oxo)borane. The nature of the matrix isolated species, monomeric CH3BO, 1: 1 dimer complex of CH3BO, (CH3BO)(2), and (CH3BO)(3), depends strongly on the trapping temperature and matrix host gas (Ar vs Xe) with the boroxin dominating at 30 K (Ar) or 55 K (Xe). An ab initio investigation (second-order Moller-Plesset perturbation theory) of the potential energy surface for trimerization of CH3BO is in agreement with the experimental observations.