(η5-Cp)2[η5-C5H4B(C6F5)3]Zr | 344899-50-9

• 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: (η5-Cp)2[η5-C5H4B(C6F5)3]Zr
• 英文别名: cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(4+)
• CAS: 344899-50-9
• 化学式: C₃₃H₁₄BF₁₅Zr
• 分子量: 797.485
• InChiKey: YORGDDICIBVCNK-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：

  二氯甲烷 、 (η5-Cp)2[η5-C5H4B(C6F5)3]Zr 以 二氯甲烷 为溶剂， 生成 (η5-Cp)2[η5-C5H4B(C6F5)3]Zr*CH2Cl2
  参考文献：
  名称：

  Synthesis and Structural Behavior of the Tris(η-cyclopentadienyl)zirconium−Betaine Complex Cp₂[η⁵-C₅H₄B(C₆F₅)₃]Zr

  摘要：

  Treatment of the reagent [C5H4B(C6F5)(3)]Na,Li . Et2O (4) With zirconocene dichloride gave the neutral tris(cyclopentadienyl)Zr-betaine-type complex (eta (5)-Cp)(2)[eta (5)-C5H4B(C6F5)(3)]Zr (1) In the crystal complex 1 contains the three g-cyclopentadienide ligands in a nearly trigonal-planar coordination around zirconium with a pronounced Zr-F-C(aryl) coordination perpendicular to it. The Zr-F bond length is 2.310(3) Angstrom. The Zr-F-C(aryl) coordination is persistent in solution. The activation energy of the reversible cleavage of the Zr-F linkage of 1 was determined as DeltaG((Zr-F)diss)(double dagger)(253 K) = 10.2 +/- 0.2 kcal mol(-1) ' by dynamic F-19 NMR spectroscopy in toluene-d(8).

  DOI：

  10.1021/om0010316
• 作为产物：
  描述：

  二氯二茂锆 、 lithium;sodium;cyclopenta-2,4-dien-1-yl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;ethoxyethane 以 甲苯 为溶剂， 以30%的产率得到(η5-Cp)2[η5-C5H4B(C6F5)3]Zr
  参考文献：
  名称：

  Synthesis and Structural Behavior of the Tris(η-cyclopentadienyl)zirconium−Betaine Complex Cp₂[η⁵-C₅H₄B(C₆F₅)₃]Zr

  摘要：

  Treatment of the reagent [C5H4B(C6F5)(3)]Na,Li . Et2O (4) With zirconocene dichloride gave the neutral tris(cyclopentadienyl)Zr-betaine-type complex (eta (5)-Cp)(2)[eta (5)-C5H4B(C6F5)(3)]Zr (1) In the crystal complex 1 contains the three g-cyclopentadienide ligands in a nearly trigonal-planar coordination around zirconium with a pronounced Zr-F-C(aryl) coordination perpendicular to it. The Zr-F bond length is 2.310(3) Angstrom. The Zr-F-C(aryl) coordination is persistent in solution. The activation energy of the reversible cleavage of the Zr-F linkage of 1 was determined as DeltaG((Zr-F)diss)(double dagger)(253 K) = 10.2 +/- 0.2 kcal mol(-1) ' by dynamic F-19 NMR spectroscopy in toluene-d(8).

  DOI：

  10.1021/om0010316