Et3P(1+)-CHMe-GeMe2-S(1-) | 422311-88-4

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机过渡后金属化合物
• 英文名称: Et3P(1+)-CHMe-GeMe2-S(1-)
• CAS: 422311-88-4
• 化学式: C₁₀H₂₅GePS
• 分子量: 280.938
• InChiKey: FSQIVBYLOWVXRQ-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  13.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  triethyl(ethylidene)phosphorane 、 hexamethylcyclotrigermatrithiane 以 四氢呋喃 为溶剂， 以84.3%的产率得到Et3P(1+)-CHMe-GeMe2-S(1-)
  参考文献：
  名称：

  摘要：

  Germanium-containing organophosphorus betaine Et3P+-CHMe-GeMe2-S- was synthesized by the reaction of hexamethylcyclotrigermatrithiane with Et3P=CHMe. The structure of the betaine was established by X-ray diffraction analysis and multinuclear NMR spectroscopy. In the crystal, the P+-C-Ge-S- main chain of the molecule adopts a folded cis-gauche conformation due to strong Coulomb interactions between the anionic and cationic centers. The equilibrium geometry of the isolated molecule was calculated within the framework of the density functional theory (the PBE functional, the TZ2P basis set). The calculated geometric characteristics are in qualitative agreement with the X-ray data. The structure of the betaine is compared with the structure of its silicon-containing analog studied previously.

  DOI：

  10.1023/a:1013011324246