tritiated ethylmethylsilane | 18230-82-5

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: tritiated ethylmethylsilane
• 英文别名: ethylmethylsilane；methylethylsilane；2-silabutane；ethylmethyldihydrogensilane；trans-Ethylmethylsilan；Ethyl-methyl-silan；Ethyl(methyl)silane；ethyl(methyl)silane
• CAS: 18230-82-5
• 化学式: C₃H₁₀Si
• 分子量: 74.1979
• InChiKey: BCSGKKPVRAKXLL-UHFFFAOYSA-N

物化性质

• 沸点：
  20.2±9.0 °C(Predicted)
• 密度：
  0.7085 g/cm3(Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  0.64
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  tritiated ethylmethylsilane 在 三溴化硼 作用下， 反应 18.0h， 生成 ethyl-bromo-methyl-silane
  参考文献：
  名称：

  Vibrational spectra, conformational equilibria, ab initio calculations and vibrational assignments of ethylmethylfluorosilane

  摘要：

  The infrared spectra of ethylmethylfluorosilane (CH3SiHFCH2CH3) have been recorded as a vapour, liquid and solid at 78 K in the 4000-50 cm(-1) range and isolated in an argon matrix at ca. 5 K. Infrared spectra of two different solid phases were obtained after annealing to temperatures of 120 and 130 K, and recooling to 78 K. Although the IR spectra were quite similar in the MIR region, certain differences were noted in the FIR region below 400 cm-1. The most stable conformer MeMe was present after annealing to 130 K, but three bands belonging to MeH were detected after annealing to 120 K. Various infrared bands changed intensity when the argon matrix was annealed to temperatures between 20 and 35 K, and some of these were related to changes in the conformational abundance.Raman spectra of the liquid were recorded at room temperature and at various temperatures between 295 and 153 K. Spectra of an amorphous and annealed solid were recorded at 78 K. In the variable temperature Raman spectra, various bands changed in intensity and were interpreted in terms of conformational equilibria between the three possible conformers. Complete assignments were made for all the bands of the most stable conformer MeMe. From various bands assigned to the three conformers, the conformational enthalpy difference Delta H from MeMe to the intermediate energy conformer MeH was found to be 0.5 U mol(-1) and to the highest conformer MeF was 0.7 kJ mol(-1). At ambient temperature this leads to 39% MeMe, 32% MeH and 29% of the MeF conformer in the liquid.Ab initio calculations in the RHF, MP2, DFT approximations and very accurate G2 calculations were carried out. With one exception, the MeMe conformer had the lowest enthalpy in all these calculations, the MeH had the intermediate and the MeF the highest enthalpy, and the calculations were in good agreement with the measurements. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.03.105
• 作为产物：
  描述：

  甲基三氯硅烷 、 乙基溴化镁 生成 tritiated ethylmethylsilane
  参考文献：
  名称：

  The Microwave Spectrum oftrans-Ethylmethylsilane

  摘要：

  研究了反式 CH3CH2SiH2CH3 和 CH3CH2SiD2CH3 的微波光谱。根据二甲基硅烷和乙基硅烷的结构参数建立的模型，只需稍加修改，就能令人满意地解释根据光谱计算出的旋转常数。根据观察到的光谱分裂，计算出 SiCH3 基团的内旋转障碍为 1520 ± 30 cal/mol，假定其他基团的扭转运动的耦合效应可以忽略不计。根据斯塔克位移，确定母体的偶极矩为 μa=0.036±0.030, μb=0.757±0.003, μtotal=0.758±0.005 D，与 b 轴的夹角为 2°44′，而母体的偶极矩为 μa=0.024±0.030，μb=0.758±0.003，μtotal=0.758±0.005 D，与氚化物的 b 轴成 1°49′ 角。根据这些结果，可以断定分子中偶极矩的取向是沿着 CSiC 角的二等分线向分子中的乙基略微倾斜的方向。

  DOI：

  10.1246/bcsj.45.732

文献信息

• Kochina; Shchukin; Nefedov, Russian Journal of General Chemistry, 2000, vol. 70, # 8, p. 1233 - 1236
  作者：Kochina、Shchukin、Nefedov、Sinotova

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Si: MVol.C, 34, page 106 - 108
  作者：

  DOI：——

  日期：——
• Fritz, G.; Kautsky, H., Zeitschrift fur Naturforschung, 1950, vol. 5 b, p. 395 - 396
  作者：Fritz, G.、Kautsky, H.

  DOI：——

  日期：——
• ——
  作者：E. V. Shchukin、T. A. Kochina、E. N. Sinotova、I. S. Ignat'ev

  DOI：10.1023/a:1012339103054

  日期：——

  Gas-phase reaction of ethylsilylium ions with ethylene was studied by the radiochemical method. The reaction occurs via excited adduct C4H11Si+ which structurally is a complex of ethylsilylium cation with ethylene. The lifetime of this complex is long enough for the isotope exchange between tritium atoms of the cation and a proton of ethylene, as well as the isomerization of ethylsilylium cation to dimethylsilylium to occur. Decomposition of the complex results in predominant formation of labeled ethylene.
• Kochina; Shchukin; Nefedov, Russian Journal of General Chemistry, 2000, vol. 70, # 6, p. 885 - 888
  作者：Kochina、Shchukin、Nefedov、Sinotova

  DOI：——

  日期：——