bis(trimethylphosphine)(cyclopentadienyl)(2,6,6-trimethylcyclohexadienyl)zirconium | 461412-57-7

• 分子结构分类: 有机化合物
• 英文名称: bis(trimethylphosphine)(cyclopentadienyl)(2,6,6-trimethylcyclohexadienyl)zirconium
• 英文别名: cyclopenta-1,3-diene;1,5,5-trimethylcyclohexa-1,3-diene;trimethylphosphane;zirconium(2+)
• CAS: 461412-57-7
• 化学式: C₂₀H₃₆P₂Zr
• 分子量: 429.677
• InChiKey: HBCYDHBVBDDZQU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.85
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  π-cyclopentadienyl zirconium dichloride bromide 、 potassium 2,6,6-trimethylcyclohexadienide 、 三甲基膦 以 四氢呋喃 为溶剂， 以60%的产率得到bis(trimethylphosphine)(cyclopentadienyl)(2,6,6-trimethylcyclohexadienyl)zirconium
  参考文献：
  名称：

  Zr(C5H5)(6,6-dmch)(PMe3)2, an edge-bridged half-open zirconocene—synthesis, structure, and its reaction with C6H5C2SiMe3

  摘要：

  The synthesis and characterization of an edge-bridged half-open zirconocene, Zr(C5H5)(dmch)(PMe3)(2) (dmch = dimethylcyclo-hexadienyl), are described. As expected, the Zr-C bond distances for the dmch ligand are significantly shorter than those for the C5H5 ligand. The compound readily incorporates 2 equiv. of alkyne, with loss of the PMe3 ligands, leading to a zirconacyclopentadiene complex, so that the dmch ligand has remained intact. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)00736-3