1-Ethyl-germatran | 21410-53-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-Ethyl-germatran
• 英文别名: 1-ethylgermatrane；Ethylgermatrane；1-ethyl-2,8,9-trioxa-5-aza-1-germabicyclo[3.3.3]undecane
• CAS: 21410-53-7
• 化学式: C₈H₁₇GeNO₃
• 分子量: 247.818
• InChiKey: UYYITIRPWXBAGP-UHFFFAOYSA-N

物化性质

• 熔点：
  146-147 °C
• 沸点：
  218.7±50.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.32
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  30.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

反应信息

• 作为产物：
  描述：

  三[2-(三甲基硅氧基)乙基]胺 、 乙基三氯化锗 以 正庚烷 为溶剂， 以70%的产率得到1-Ethyl-germatran
  参考文献：
  名称：

  Structural Features of Silatranes and Germatranes

  摘要：

  In stabilization of the endo configuration of silatranes and germatranes, a major role is played not only by the Si (or Ge) and N atoms, but also by oxygen and other atoms of the atrane core, which is manifested in molecular orbital parameters. Calculation of the system of interacting methyltrimethoxysilane and trimethylamine shows that the energy of the system grows as the distance between the Si and N atoms is decreased from 5 to 2 Angstrom. The Si-N interaction in methylsilatrane, according to the calculations and precision X-ray diffraction studies, is the interaction of filled electronic shells and is electrostatic in nature. Analysis of the thermodynamic functions of formation of 1-methyl- and 1-hydroxysilatranes and -germatranes reveals an increase in the enthalpy and the decisive contribution of the entropy factors to stabilization of the reaction products. A H-1 NMR study of ethylgermatrane in aqueous solution revealed its equilibrium with the hydrolyzed form. The transition state in the first step of hydrolysis of methyl- and hydroxysilatranes and -germatranes was studied by methods of quantum chemistry (AM1, PM3; basis sets STO-3G, 6-31G, 6-31G*, 6-31G**; B3LYP method).

  DOI：

  10.1023/b:rugc.0000025170.06493.f9

文献信息

• Structural Features of Silatranes and Germatranes
  作者：E. A. Chernyshev、S. P. Knyazev、V. N. Kirin、I. M. Vasilev、N. V. Alekseev

  DOI：10.1023/b:rugc.0000025170.06493.f9

  日期：2004.1

  In stabilization of the endo configuration of silatranes and germatranes, a major role is played not only by the Si (or Ge) and N atoms, but also by oxygen and other atoms of the atrane core, which is manifested in molecular orbital parameters. Calculation of the system of interacting methyltrimethoxysilane and trimethylamine shows that the energy of the system grows as the distance between the Si and N atoms is decreased from 5 to 2 Angstrom. The Si-N interaction in methylsilatrane, according to the calculations and precision X-ray diffraction studies, is the interaction of filled electronic shells and is electrostatic in nature. Analysis of the thermodynamic functions of formation of 1-methyl- and 1-hydroxysilatranes and -germatranes reveals an increase in the enthalpy and the decisive contribution of the entropy factors to stabilization of the reaction products. A H-1 NMR study of ethylgermatrane in aqueous solution revealed its equilibrium with the hydrolyzed form. The transition state in the first step of hydrolysis of methyl- and hydroxysilatranes and -germatranes was studied by methods of quantum chemistry (AM1, PM3; basis sets STO-3G, 6-31G, 6-31G*, 6-31G**; B3LYP method).