tributyl(methyl-d)stannane | 195325-43-0

• 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: tributyl(methyl-d)stannane
• CAS: 195325-43-0
• 化学式: C₁₃H₃₀Sn
• 分子量: 306.083
• InChiKey: WMSCYGTVHFMKNS-JLMMQWLNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.47
• 重原子数：
  14.0
• 可旋转键数：
  10.0
• 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：
  0.0

反应信息

• 作为反应物：
  描述：

  tributyl(methyl-d)stannane 、 rhenium(VII) oxide 、 三氟乙酸酐 以 乙腈 为溶剂， 以53%的产率得到methyltrioxorhenium(VII)-d1
  参考文献：
  名称：

  Measurements of the structure of methyltrioxorhenium using microwave spectroscopy

  摘要：

  The rotational spectra for six isotopomers of methyltrioxorhenium (MTO) were measured in the 6–14 GHz range using a Flygare–Balle-type pulsed-beam microwave spectrometer. The measured transition frequencies were analyzed to obtain rotational constants and quadrupole coupling strengths. Rotational constants from the new measurements were used, along with previous results for the normal and C13 isotopomers, to determine the complete, three-dimensional structure for MTO. The bond lengths obtained are r(Re–C)=2.074(4) Å, r(Re–O)=1.703(2) Å, and r(C–H)=1.088(7) Å. The interbond angles are ∠Re–C–H=108.9(2)° and ∠C–Re–O=106.4(4)°. This complex appears to have C3v symmetry in the gas phase, unlike the solid-state structure. Structural parameters are compared with neutron-diffraction, electron-diffraction, and density functional theory results. Spectra for the asymmetric-top isotopomers were much more difficult to analyze due to effects of off-diagonal quadrupole coupling terms and possible internal rotation. The Re quadrupole coupling strength is increased by 1.4% for CD3ReO3 compared with CH3ReO3, illustrating a secondary isotope effect.

  DOI：

  10.1063/1.474618
• 作为产物：
  描述：

  碘甲烷-d1 、 三丁基氯化锡 在 Mg 作用下， 以 乙醚 为溶剂， 以65%的产率得到tributyl(methyl-d)stannane
  参考文献：
  名称：

  Measurements of the structure of methyltrioxorhenium using microwave spectroscopy

  摘要：

  The rotational spectra for six isotopomers of methyltrioxorhenium (MTO) were measured in the 6–14 GHz range using a Flygare–Balle-type pulsed-beam microwave spectrometer. The measured transition frequencies were analyzed to obtain rotational constants and quadrupole coupling strengths. Rotational constants from the new measurements were used, along with previous results for the normal and C13 isotopomers, to determine the complete, three-dimensional structure for MTO. The bond lengths obtained are r(Re–C)=2.074(4) Å, r(Re–O)=1.703(2) Å, and r(C–H)=1.088(7) Å. The interbond angles are ∠Re–C–H=108.9(2)° and ∠C–Re–O=106.4(4)°. This complex appears to have C3v symmetry in the gas phase, unlike the solid-state structure. Structural parameters are compared with neutron-diffraction, electron-diffraction, and density functional theory results. Spectra for the asymmetric-top isotopomers were much more difficult to analyze due to effects of off-diagonal quadrupole coupling terms and possible internal rotation. The Re quadrupole coupling strength is increased by 1.4% for CD3ReO3 compared with CH3ReO3, illustrating a secondary isotope effect.

  DOI：

  10.1063/1.474618