Zr(Me3SiN(CH2)3NSiMe3)Cl2(THF) | 644973-29-5

• 英文名称: Zr(Me3SiN(CH2)3NSiMe3)Cl2(THF)
• CAS: 644973-29-5
• 化学式: C₁₃H₃₂Cl₂N₂OSi₂Zr
• 分子量: 450.711
• InChiKey: ZYMUCXWJMZVKNJ-UHFFFAOYSA-L

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：

  Li2[Me2Si(Cp(t-Bu))2] 、 Zr(Me3SiN(CH2)3NSiMe3)Cl2(THF) 以 四氢呋喃 为溶剂， 以89%的产率得到rac-Me₂Si(3-(t)Bu-C₅H₃)2Zr(Me₃SiN(CH₂)3NSiMe₃)
  参考文献：
  名称：

  Chelate-Controlled Synthesis of rac- and meso-Me₂Si(3-^tBu-C₅H₃)₂ZrCl₂

  摘要：

  The reaction of the chelated bis-amide complex Zr{PhN(CH2)(3)NPh}Cl-2(THF)(2) (2) with Li-2[Me2Si(3-Bu-t-C5H3)(2)] yields meso-Me2Si(3-Bu-t-C5H3)(2)Zr{PhN(CH2)(3)NPh} (meso-3) in > 98% yield. In contrast, the reaction of Zr{Me3SiN(CH2)(3)NSiMe3}Cl-2(THF)(2) (4) or the related mono-THF adduct Zr{Me3SiN(CH2)(3)NSiMe3}Cl-2(THF) (5) with Li-2[Me2Si(3-Bu-t-C5H3)(2)] yields rac-Me2Si(3-Bu-t-C5H3)(2)Zr{Me3SiN(CH2)(3)NSiMe3} (rac-6) in quantitative NMR yield and 89% isolated yield. X-ray crystallographic analyses show that the Zr{RN(CH2)(3)NR} chelate ring in rac-6 has a pronounced twist conformation, while that in meso-3 has a flatter, envelope conformation. It is proposed that the conformations of the Zr{RN(CH2)(3)NR} chelate rings in the stereodetermining transition states for addition of the second Cp- ring in these reactions are similar to those in the metallocene products and control the diastereoselectivity. meso-3 and rac-6 are converted to meso-Me2Si(3-Bu-t-C5H3)(2)ZrCl2 (meso-1) and rac-1, respectively, by reaction with HCl in Et2O.

  DOI：

  10.1021/om034184c
• 作为产物：
  描述：

  四氢呋喃 、 [1,3-C3H6(NSiMe3)2]2Zr 、 氯化锆(IV) 以 甲苯 为溶剂， 以95%的产率得到Zr(Me3SiN(CH2)3NSiMe3)Cl2(THF)
  参考文献：
  名称：

  Chelate-Controlled Synthesis of rac- and meso-Me₂Si(3-^tBu-C₅H₃)₂ZrCl₂

  摘要：

  The reaction of the chelated bis-amide complex Zr{PhN(CH2)(3)NPh}Cl-2(THF)(2) (2) with Li-2[Me2Si(3-Bu-t-C5H3)(2)] yields meso-Me2Si(3-Bu-t-C5H3)(2)Zr{PhN(CH2)(3)NPh} (meso-3) in > 98% yield. In contrast, the reaction of Zr{Me3SiN(CH2)(3)NSiMe3}Cl-2(THF)(2) (4) or the related mono-THF adduct Zr{Me3SiN(CH2)(3)NSiMe3}Cl-2(THF) (5) with Li-2[Me2Si(3-Bu-t-C5H3)(2)] yields rac-Me2Si(3-Bu-t-C5H3)(2)Zr{Me3SiN(CH2)(3)NSiMe3} (rac-6) in quantitative NMR yield and 89% isolated yield. X-ray crystallographic analyses show that the Zr{RN(CH2)(3)NR} chelate ring in rac-6 has a pronounced twist conformation, while that in meso-3 has a flatter, envelope conformation. It is proposed that the conformations of the Zr{RN(CH2)(3)NR} chelate rings in the stereodetermining transition states for addition of the second Cp- ring in these reactions are similar to those in the metallocene products and control the diastereoselectivity. meso-3 and rac-6 are converted to meso-Me2Si(3-Bu-t-C5H3)(2)ZrCl2 (meso-1) and rac-1, respectively, by reaction with HCl in Et2O.

  DOI：

  10.1021/om034184c