Trineopentoxybutylzinn | 51285-38-2

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: Trineopentoxybutylzinn
• CAS: 51285-38-2
• 化学式: C₁₉H₄₂O₃Sn
• 分子量: 437.251
• InChiKey: QCYYADVBYGQVCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.91
• 重原子数：
  23.0
• 可旋转键数：
  9.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  27.69
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  水 、 Trineopentoxybutylzinn 以 2-甲基-2-丁醇 为溶剂， 生成
  参考文献：
  名称：

  Hydrolysis of Monobutyltin Trialkoxides: Synthesis and Characterizations of {(BuSn)12O14(OH)6}(OH)2

  摘要：

  Hydrolysis-condensation of butyltin triisopropoxide and butyltin tri-tert-amyloxide with more than three water molecules per tin atom yields only the cagelike oxo-hydroxo butyltin cluster, {(BuSn)(12)O-14(OH)(6)}(OH)(2). Its molecular structure has been resolved by X-ray diffraction in the crystalline compound {(BuSn)(12)(mu(3)-O)(14)(mu(2)OH)(6)}(OH)(2)(HOPri)(4). This cluster has also been characterized in solution by Sn-119, H-1, and C-13 NMR spectroscopies. The Sn-119-Sn-119/117 two bond coupling satellites oberved in the solution Sn-119 NMR spectrum have allowed measurement of four scalar coupling constants that can be correlated to the Sn-O-Sn framework. Two dimensional NMR experiments have unambiguously allowed assignment of all the H-1 and C-13 resonances of the cluster and showed that the coordination of tin is felt, at least, up to the third carbon of the butyl chains. The Sn-119 MAS NMR technique was also used to characterize solid compounds. The shielding tensorial properties are reported and discussed in relation to the oxo-hydroxo butyltin cluster structure.

  DOI：

  10.1021/ic00129a023
• 作为产物：
  描述：

  新戊醇 、 丁基三氯化锡 、 sodium tert-pentoxide 以 乙二醇二甲醚 、 2-甲基-2-丁醇 为溶剂， 以70%的产率得到Trineopentoxybutylzinn
  参考文献：
  名称：

  Hydrolysis of Monobutyltin Trialkoxides: Synthesis and Characterizations of {(BuSn)12O14(OH)6}(OH)2

  摘要：

  Hydrolysis-condensation of butyltin triisopropoxide and butyltin tri-tert-amyloxide with more than three water molecules per tin atom yields only the cagelike oxo-hydroxo butyltin cluster, {(BuSn)(12)O-14(OH)(6)}(OH)(2). Its molecular structure has been resolved by X-ray diffraction in the crystalline compound {(BuSn)(12)(mu(3)-O)(14)(mu(2)OH)(6)}(OH)(2)(HOPri)(4). This cluster has also been characterized in solution by Sn-119, H-1, and C-13 NMR spectroscopies. The Sn-119-Sn-119/117 two bond coupling satellites oberved in the solution Sn-119 NMR spectrum have allowed measurement of four scalar coupling constants that can be correlated to the Sn-O-Sn framework. Two dimensional NMR experiments have unambiguously allowed assignment of all the H-1 and C-13 resonances of the cluster and showed that the coordination of tin is felt, at least, up to the third carbon of the butyl chains. The Sn-119 MAS NMR technique was also used to characterize solid compounds. The shielding tensorial properties are reported and discussed in relation to the oxo-hydroxo butyltin cluster structure.

  DOI：

  10.1021/ic00129a023