bis(pentamethylcyclopentadienyl)methyl(2-mercaptoethoxo)zirconium(IV) | 183127-88-0

• 英文名称: bis(pentamethylcyclopentadienyl)methyl(2-mercaptoethoxo)zirconium(IV)
• CAS: 183127-88-0
• 化学式: C₂₃H₃₈OSZr
• 分子量: 453.844
• InChiKey: OUNUQEUDKKMJEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  bis(pentamethylcyclopentadienyl)methyl(2-mercaptoethoxo)zirconium(IV) 以 氯仿 为溶剂， 生成 bis(pentamethylcyclopentadienyl)(2-thioethoxo)zirconium(IV)
  参考文献：
  名称：

  The chemistry of group 4 permethylmetallocene complexes with 2-mercaptoethanol: the molecular structure of Cp2∗Zr(OCH2CH2SH)2

  摘要：

  Cp(2)*TiCl2 (Cp*=pentamethylcyclopentadienyl) reacts with 1 molar equivalent of 2-mercaptoethanol (HOCH2CH2SH) in the presence of NEt(3) to give the monomeric chelate complex Cp(2)*Ti(OCH2CH2S) (1). However, Cp(2)*ZrCl2 reacts with 1 molar equivalent df HOCH2CH2SH in the presence of NEt(3) to give the oxygen-bonded monomeric complex Cp(2)*ZrCl (OCH2CH2SH) (2). When Cp(2)*Zr(CH3)(2) reacts with 1 molar equivalent of HOCH2CH2SH, the oxygen-bonded complex Cp(2)*Zr(CH3) (OCH2CH2SH) (3) is obtained first. Complex 3 gradually loses the methane in the solid state or in solution to give the complex Cp(2)*Zr(OCH2CH2S) (4), which has the monomeric chelate structure like the titanium complex 1. Complexes 3 and 4 can be converted to the monochloro complex 2 by the addition of triethylammonium chloride. When Cp(2)*Zr(CH3)(2) is in neat HOCH2CH2SH, the dialkoxy complex Cp(2)*Zr(OCH2CH2SH)(2) (5) is obtained. Complex 5 crystallizes in the orthorhombic Cmca space group with cell parameters a = 17.413 (3) Angstrom, b = 17.256 (3) Angstrom, c = 17.332 (3) Angstrom, Z = 8, R = 0.041 and R(w) = 0.053. The molecule possesses a mirror plane that bisects the Cp* rings and the O-Zr-O angle. Two Cp* rings are staggered in conformation and disorders are found for the methylene carbons of the ligand.

  DOI：

  10.1016/0022-328x(96)06341-3
• 作为产物：
  描述：

  bis(pentamethylcyclopentadienyl)zirconium dimethyl 、 2-巯基乙醇 以 乙醚 为溶剂， 生成 bis(pentamethylcyclopentadienyl)(2-thioethoxo)zirconium(IV) 、 bis(pentamethylcyclopentadienyl)methyl(2-mercaptoethoxo)zirconium(IV)
  参考文献：
  名称：

  The chemistry of group 4 permethylmetallocene complexes with 2-mercaptoethanol: the molecular structure of Cp2∗Zr(OCH2CH2SH)2

  摘要：

  Cp(2)*TiCl2 (Cp*=pentamethylcyclopentadienyl) reacts with 1 molar equivalent of 2-mercaptoethanol (HOCH2CH2SH) in the presence of NEt(3) to give the monomeric chelate complex Cp(2)*Ti(OCH2CH2S) (1). However, Cp(2)*ZrCl2 reacts with 1 molar equivalent df HOCH2CH2SH in the presence of NEt(3) to give the oxygen-bonded monomeric complex Cp(2)*ZrCl (OCH2CH2SH) (2). When Cp(2)*Zr(CH3)(2) reacts with 1 molar equivalent of HOCH2CH2SH, the oxygen-bonded complex Cp(2)*Zr(CH3) (OCH2CH2SH) (3) is obtained first. Complex 3 gradually loses the methane in the solid state or in solution to give the complex Cp(2)*Zr(OCH2CH2S) (4), which has the monomeric chelate structure like the titanium complex 1. Complexes 3 and 4 can be converted to the monochloro complex 2 by the addition of triethylammonium chloride. When Cp(2)*Zr(CH3)(2) is in neat HOCH2CH2SH, the dialkoxy complex Cp(2)*Zr(OCH2CH2SH)(2) (5) is obtained. Complex 5 crystallizes in the orthorhombic Cmca space group with cell parameters a = 17.413 (3) Angstrom, b = 17.256 (3) Angstrom, c = 17.332 (3) Angstrom, Z = 8, R = 0.041 and R(w) = 0.053. The molecule possesses a mirror plane that bisects the Cp* rings and the O-Zr-O angle. Two Cp* rings are staggered in conformation and disorders are found for the methylene carbons of the ligand.

  DOI：

  10.1016/0022-328x(96)06341-3