[(2,6-Ph2-C6H3-η(5)-C5H4)Zr(NEt2)3] | 676541-43-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(2,6-Ph2-C6H3-η(5)-C5H4)Zr(NEt2)3]
• 英文别名: 2-cyclopenta-1,4-dien-1-yl-1,3-diphenylbenzene;diethylazanide;zirconium(4+)
• CAS: 676541-43-8
• 化学式: C₃₅H₄₇N₃Zr
• 分子量: 601.002
• InChiKey: HYDMJAWGPLMIBR-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：

  [(2,6-Ph2-C6H3-η(5)-C5H4)Zr(NEt2)3] 、 水 以 水 为溶剂， 生成 [(2,6-Ph2-C6H3-η(5)-C5H4)Zr(OH)3]*0.5H2O
  参考文献：
  名称：

  Synthesis of the sterically constrained ligand precursor cyclopentadienyl-2,6-diphenylbenzene and structure of [(2,6-Ph2–C6H3-η5-C5H4)Zr(NEt2)3]

  摘要：

  A Pd-catalysed Stille coupling of 2,6-diphenyliodobenzene with tributylcyclopentadienyltin gave the sterically constrained ligand precursor cyclopentadienyl-2,6-diphenylbenzene (1). Treatment of this precursor with tetrakis(diethylamido)zirconium(IV) gave the three-legged piano-stool complex [(2,6-Ph-2-C6H3-eta(5)-C5H4)Zr(NEt2)(3)] (2). Complex 2 was characterised by H-1- and C-13{H-1}-NMR spectroscopy as well as by X-ray crystallography which showed significant distortions of the three-legged piano-stool geometry as a result of steric interactions with the bulky aryl substituent. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/s1387-7003(03)00222-3
• 作为产物：
  描述：

  cyclopentadienyl-2,6-diphenylbenzene 、 cyclopentadienyl-2,6-diphenylbenzene 、 Zr(NEt2)4 以 甲苯 为溶剂， 以25%的产率得到[(2,6-Ph2-C6H3-η(5)-C5H4)Zr(NEt2)3]
  参考文献：
  名称：

  Synthesis of the sterically constrained ligand precursor cyclopentadienyl-2,6-diphenylbenzene and structure of [(2,6-Ph2–C6H3-η5-C5H4)Zr(NEt2)3]

  摘要：

  A Pd-catalysed Stille coupling of 2,6-diphenyliodobenzene with tributylcyclopentadienyltin gave the sterically constrained ligand precursor cyclopentadienyl-2,6-diphenylbenzene (1). Treatment of this precursor with tetrakis(diethylamido)zirconium(IV) gave the three-legged piano-stool complex [(2,6-Ph-2-C6H3-eta(5)-C5H4)Zr(NEt2)(3)] (2). Complex 2 was characterised by H-1- and C-13{H-1}-NMR spectroscopy as well as by X-ray crystallography which showed significant distortions of the three-legged piano-stool geometry as a result of steric interactions with the bulky aryl substituent. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/s1387-7003(03)00222-3