Methylethyldichlorgerman | 993-41-9

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: Methylethyldichlorgerman
• 英文别名: Dichloro-ethyl-methylgermane
• CAS: 993-41-9
• 化学式: C₃H₈Cl₂Ge
• 分子量: 187.593
• InChiKey: USDNORZLRTVKSN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.56
• 重原子数：
  6
• 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

• 作为产物：
  描述：

  溴乙烷 、 三氯甲基锗 在 Mg 作用下， 以 乙醚 为溶剂， 生成 Methylethyldichlorgerman
  参考文献：
  名称：

  Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of ethylmethyldichlorogermane

  摘要：

  Raman spectra of ethylmethyldichlorogermane (CH(3)CH(2)GeCl(2)CH(3)) as a liquid were recorded at 293 K and polarization data were obtained. Additional Raman spectra were recorded at various temperatures between 293 and 154 K. and intensity changes of certain bands with temperature were detected. The sample was also investigated as amorphous and crystalline solids on a cold finger of copper at 78 K.The infrared spectra have been studied as a vapour in the 4000-400 and 500-100 cm(-1) regions and as amorphous and crystalline solids at 78 K. No Raman or infrared bands present in the liquid seemed to vanish completely upon crystallization, but considerable intensity changes were observed, indicating a partly crystallization.The compound exists a priori in two conformers, anti and gauche, and the experimental results suggest an equilibrium in which the anti conformer has 0.6 kJ mol(-1) lower enthalpy than gauche in the liquid. In the partly crystalline solid, however, the results indicate gauche to be preferred in the crystal lattice.DFT/B3LYP, CBS-QB3 and G2 calculations were carried out indicating a conformational enthalpy difference Delta H(gauche-anti) between 0.8 and 1.5 kJ mol(-1), somewhat higher than the experimental value. Vibrational frequencies, infrared and Raman intensities, and polarization ratios for the anti and gauche conformers were calculated. Anharmonic vibrational wavenumbers were derived in B3LYP/cc-pVTZ. In most cases these values gave a good agreement with the experimental results for the anti and gauche conformers. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.02.030