[(C5H5)2Hf(Ph)(C6D5Cl)][B(C6F5)4] | 951213-40-4

• 英文名称: [(C5H5)2Hf(Ph)(C6D5Cl)][B(C6F5)4]
• CAS: 951213-40-4
• 化学式: C₂₂H₂₀ClHf*C₂₄BF₂₀
• 分子量: 1182.35
• InChiKey: BPHQVPKARRPGOB-VEPBVPDESA-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：

  1-(三甲基硅基)丙炔 、 [(C5H5)2Hf(Ph)(C6D5Cl)][B(C6F5)4] 以 further solvent(s) 为溶剂， 生成 [(C5H5)2Hf(C(SiMe3)=C(Me)Ph)][B(C6F5)4]
  参考文献：
  名称：

  Cationic Zirconocene and Hafnocene Aryl Complexes

  摘要：

  Cationic (C5H4R)(2)ZrAr+ aryl species (2a-d: R = H; Ar = o-tolyl (a), 2-Me-4-F-C6H3 (b), 3-F-C6H4 (c), Ph (d); 2e: R = Me, Ar = Ph) are generated by the reaction of a 1: 1 mixture of (C5H4R)(2)ZrAr2 and (C5H4R)(2)ZrMe2 with 2 equiv of [CPh3][B(C6F5)(4)] via methide abstraction and ligand exchange steps. Complex 2d and the Cp2HfAr+ analogues (2fg: Ar = o-tolyl (f), Ph (g)) are generated by the reaction of Cp2MAr2 with [C6Me6H][B(C6F5)(4)]. NMR studies suggest that these metallocene aryl cations exist as (C5H4R)(2)M(Ar)(RCl)(+) solvent adducts in chlorocarbon solution. NMR and DFT studies show that the (C5H4R)(2)Zr(Ar)(RCl)(+) species contain beta-C-H-Zr agostic interactions involving an ortho-aryl hydrogen. The "endo" isomers, in which the beta-agostic interaction occupies the central coordination site, are ca. 5 kcal/mol more stable than the "exo" isomers, in which the beta-agostie interaction occupies a lateral site. The aryl agostic interactions are weaker for Hf than Zr, and Cp2Hf(Ph)(C6D5Cl)(+) (2g center dot C6D5Cl) does not contain an agostic interaction.

  DOI：

  10.1021/om700436z
• 作为产物：
  描述：

  diphenylbis(η-cyclopentadienyl)zhafnium(IV) 、 、 氯苯-D5 以 further solvent(s) 为溶剂， 生成 [(C5H5)2Hf(Ph)(C6D5Cl)][B(C6F5)4]
  参考文献：
  名称：

  Cationic Zirconocene and Hafnocene Aryl Complexes

  摘要：

  Cationic (C5H4R)(2)ZrAr+ aryl species (2a-d: R = H; Ar = o-tolyl (a), 2-Me-4-F-C6H3 (b), 3-F-C6H4 (c), Ph (d); 2e: R = Me, Ar = Ph) are generated by the reaction of a 1: 1 mixture of (C5H4R)(2)ZrAr2 and (C5H4R)(2)ZrMe2 with 2 equiv of [CPh3][B(C6F5)(4)] via methide abstraction and ligand exchange steps. Complex 2d and the Cp2HfAr+ analogues (2fg: Ar = o-tolyl (f), Ph (g)) are generated by the reaction of Cp2MAr2 with [C6Me6H][B(C6F5)(4)]. NMR studies suggest that these metallocene aryl cations exist as (C5H4R)(2)M(Ar)(RCl)(+) solvent adducts in chlorocarbon solution. NMR and DFT studies show that the (C5H4R)(2)Zr(Ar)(RCl)(+) species contain beta-C-H-Zr agostic interactions involving an ortho-aryl hydrogen. The "endo" isomers, in which the beta-agostic interaction occupies the central coordination site, are ca. 5 kcal/mol more stable than the "exo" isomers, in which the beta-agostie interaction occupies a lateral site. The aryl agostic interactions are weaker for Hf than Zr, and Cp2Hf(Ph)(C6D5Cl)(+) (2g center dot C6D5Cl) does not contain an agostic interaction.

  DOI：

  10.1021/om700436z