(η(5)-C5H4CMeCH2)Zr(NMe2)3 | 247908-58-3

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物 - 醌二甲烷类
• 英文名称: (η(5)-C5H4CMeCH2)Zr(NMe2)3
• 英文别名: Dimethylazanide;1-prop-1-en-2-ylcyclopenta-1,3-diene;zirconium(4+)
• CAS: 247908-58-3
• 化学式: C₁₄H₂₇N₃Zr
• 分子量: 328.612
• InChiKey: CBZZFZJFVHAHPO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  四(二甲氨基)锆 、 6,6-二甲基-5-亚甲基-1,3-环戊二烯 以 苯 为溶剂， 以87%的产率得到(η(5)-C5H4CMeCH2)Zr(NMe2)3
  参考文献：
  名称：

  Fulvene to Cyclopentadienyl Conversion with Homoleptic Complexes of Zirconium and Hafnium

  摘要：

  The reaction of 6,6-dimethylfulvene with M(CH2Ph)(4) (M = Zr, Hf) in benzene gives [eta(5)-C5H4(CMe2CH2Ph)]M(CH2Ph)(3) (1, M = Zr; 2, M = Hf) without any observable byproducts. A similar reaction for M = Ti is not observed. The single-crystal X-ray study of 1 shows a three-legged piano-stool geometry with an eta(2)-bound benzyl ligand. A second equivalent of 6,6-dimethylfulvene does not react with either 1 or 2. The bulkier 6,6-diphenyfulvene only reacts cleanly with the more Lewis acidic Hf(CH2Ph)(4) to give [eta(5)-C5H4(CPh2CH2Ph)]Hf(CH2Ph)(3) (3). Using the tetraamido complexes M(NMe2)(4) and 6,6-dimethylfulvene, one obtains dimethylamine and [eta(5)-C5H4(CMeCH2)]M(NMe2)(3) (4 for M = Zr) in good yield. These products are formally derived from the deprotonation of a fulvene methyl group and subsequent coordination of the resulting 2-propenylcyclopentadienyl fragment. Reaction of 4 and 6,6-dimethylfulvene affords the bent metallocene [eta(5)-C5H4(CMeCH2)](2)Zr(NMe2)(2) (5). Excess 8,8-dimethylbenzofulvene and M(NMe2)(4) provides exclusively the product with only one coordinated indene.

  DOI：

  10.1021/om990402j