[(butyl)2Sn(cyclopentenylmethyl)2] | 1063716-11-9

• 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: [(butyl)2Sn(cyclopentenylmethyl)2]
• CAS: 1063716-11-9
• 化学式: C₂₀H₃₆Sn
• 分子量: 395.216
• InChiKey: ODUKCSSMNQVCQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.97
• 重原子数：
  21.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  [(butyl)2Sn(cyclopentenylmethyl)2] 、 三苯碳四(五氟苯基)硼酸盐 以 氘代甲苯 为溶剂， 生成 [(butyl)Sn(cyclopentenylmethyl)2][tetrakis(pentafluorophenyl)borate]
  参考文献：
  名称：

  Bis-alkene Complexes of Stannylium and Germylium Ions

  摘要：

  Bis-alkene complexes of triorgano-substituted cations of stannylium and germylium ions were synthesized by alkyl fragmentation reactions and were characterized by NMR spectroscopy and for the tin compound also by X-ray structure analysis of the corresponding perfluorinated tetraarylborate. According to experimental results and quantum mechanical computations, the central group 14 element adopts in these pentacoordinated cations a distorted trigonal-bipyramidal coordination geometry with the two C=C double bonds occupying the apical positions. This geometrical arrangement places seven carbon atoms at a distance less than the sum of the van der Waals radii around the central atom. Quantum mechanical computations at the MP2/6-311G(d,p) (C,H) SDI) (Sn, Ge, Si) level reveal substantial interaction energies between the group 14 element and the C=C double bond and electron density distributions that are typical for noncovalent pi-donor interactions.

  DOI：

  10.1021/om800432x
• 作为产物：
  描述：

  二丁基二氯化锡 、 3-cyclopentenylmethyl chloride 在 magnesium 作用下， 以 乙醚 为溶剂， 以77%的产率得到[(butyl)2Sn(cyclopentenylmethyl)2]
  参考文献：
  名称：

  Bis-alkene Complexes of Stannylium and Germylium Ions

  摘要：

  Bis-alkene complexes of triorgano-substituted cations of stannylium and germylium ions were synthesized by alkyl fragmentation reactions and were characterized by NMR spectroscopy and for the tin compound also by X-ray structure analysis of the corresponding perfluorinated tetraarylborate. According to experimental results and quantum mechanical computations, the central group 14 element adopts in these pentacoordinated cations a distorted trigonal-bipyramidal coordination geometry with the two C=C double bonds occupying the apical positions. This geometrical arrangement places seven carbon atoms at a distance less than the sum of the van der Waals radii around the central atom. Quantum mechanical computations at the MP2/6-311G(d,p) (C,H) SDI) (Sn, Ge, Si) level reveal substantial interaction energies between the group 14 element and the C=C double bond and electron density distributions that are typical for noncovalent pi-donor interactions.

  DOI：

  10.1021/om800432x