[Zr(η5-C6H3-1,3-(SiMe2N(t)Bu)2)Cl] | 1202520-50-0

• 英文名称: [Zr(η5-C6H3-1,3-(SiMe2N(t)Bu)2)Cl]
• CAS: 1202520-50-0
• 化学式: C₁₇H₃₃ClN₂Si₂Zr
• 分子量: 448.31
• InChiKey: QRNXQNDSVQWLOS-UHFFFAOYSA-M

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：

  [Zr(η5-C6H3-1,3-(SiMe2N(t)Bu)2)Cl] 、 甲基锂 生成 [(η5-1,3-(SiMe2-η-N-t-Bu)2-cyclopentadienyl)(methyl)zirconium]
  参考文献：
  名称：

  Regioselective Synthesis of 1,2- and 1,3-Di(silylamido)cyclopentadienyl Zirconium Complexes

  摘要：

  Regioselective methods to synthesize [Zr{eta(5)-C5H3-1,3-(SiMe2-eta-NtBu)(2)}R] and [Zr{eta(5)-C5H3-1,2-(SiMe2-eta-NtBu)(2)}R] have been investigated. Selective formation of 1,3- and 1,2-di(silylamido)cyclopentadienyl zirconium complexes is controlled by the generation of the intermediate lithium salts Li[C5H3-1,3-(SiMe(2)NHtBu)(2)] (2) and Li-2[C5H4-1,1-(SiMe(2)NtBu)(2)] (3). Experimental data and ab initio calculations justify the formation of 2 and 3 starting from C5H4(SiMe(2)NHtBu)(2) (1). The structural characterization of the lithium salt 3 shows the cyclopentadiene ring unaltered, while the two deprotonated 1, 1 -di(silylamido) groups are bridging both lithium atoms with one additional coordinated THF molecule. The X-ray diffraction studies of 1,2- and 1,3-di(silylamido)cyclopentadienyl zirconium complexes show a remarkably different coordination site in these molecules.

  DOI：

  10.1021/om9009087
• 作为产物：
  描述：

  Li3[C5H3-1,3-(SiMe2NtBu)2] 、 氯化锆(IV) 以 甲苯 为溶剂， 以72%的产率得到[Zr(η5-C6H3-1,3-(SiMe2N(t)Bu)2)Cl]
  参考文献：
  名称：

  Regioselective Synthesis of 1,2- and 1,3-Di(silylamido)cyclopentadienyl Zirconium Complexes

  摘要：

  Regioselective methods to synthesize [Zr{eta(5)-C5H3-1,3-(SiMe2-eta-NtBu)(2)}R] and [Zr{eta(5)-C5H3-1,2-(SiMe2-eta-NtBu)(2)}R] have been investigated. Selective formation of 1,3- and 1,2-di(silylamido)cyclopentadienyl zirconium complexes is controlled by the generation of the intermediate lithium salts Li[C5H3-1,3-(SiMe(2)NHtBu)(2)] (2) and Li-2[C5H4-1,1-(SiMe(2)NtBu)(2)] (3). Experimental data and ab initio calculations justify the formation of 2 and 3 starting from C5H4(SiMe(2)NHtBu)(2) (1). The structural characterization of the lithium salt 3 shows the cyclopentadiene ring unaltered, while the two deprotonated 1, 1 -di(silylamido) groups are bridging both lithium atoms with one additional coordinated THF molecule. The X-ray diffraction studies of 1,2- and 1,3-di(silylamido)cyclopentadienyl zirconium complexes show a remarkably different coordination site in these molecules.

  DOI：

  10.1021/om9009087