[RuCp(η4-C5H5-η1-CH-IPr)]PF6 | 934216-58-7

• 英文名称: [RuCp(η4-C5H5-η1-CH-IPr)]PF6
• CAS: 934216-58-7
• 化学式: C₃₈H₄₇N₂Ru*F₆P
• 分子量: 777.839
• InChiKey: HSXYNXROCJEUTR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  [RuCp(η4-C5H5-η1-CH-IPr)]PF6 以96%的产率得到[RuCp(η5-C5H4CH2-IPr)]PF6
  参考文献：
  名称：

  Migratory Insertion of Acetylene in N-Heterocyclic Carbene Complexes of Ruthenium:  Formation of (Ruthenocenylmethyl)imidazolium Salts

  摘要：

  With the parent acetylene and [RuCp(IPr)(CH3CN)(2)]PF6 (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) an unusual C-C coupling process takes place involving three acetylene molecules and migration of the NHC ligand to give the formal [2 + 2 + 1] cycloaddition product [RuCp(eta(4)-C5H5-eta(1)-CH-IPr)]PF6. This complex undergoes a facile 1,2-H shift to afford the (ruthenocenylmethyl)imidazolium salt [RuCp(eta(5)-C5H4-CH2-IPr)]PF6. The same reaction takes place with [RuCp(SIPr)(CH3CN)(2)]PF6 (SIPr = 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene), giving [RuCp(eta(5)-C5H4-CH2-SIPr)]PF6. A conceivable mechanism for this reaction sequence is established by means of DFT/B3LYP calculations. The key step is the facile insertion of acetylene into the Ru-C bond of the NHC ligand, requiring merely 4.1 kcal/mol with 1,3-dimethylimidazol-2-ylidene but 17.2 kcal/mol with 1,3-diphenylimidazol-2-ylidene as model NHC ligands.

  DOI：

  10.1021/om060990i
• 作为产物：
  描述：

  [Cp(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)Ru(NCCH₃)₂][PF₆] 、 乙炔 以 二氯甲烷 为溶剂， 以94%的产率得到[RuCp(η4-C5H5-η1-CH-IPr)]PF6
  参考文献：
  名称：

  Migratory Insertion of Acetylene in N-Heterocyclic Carbene Complexes of Ruthenium:  Formation of (Ruthenocenylmethyl)imidazolium Salts

  摘要：

  With the parent acetylene and [RuCp(IPr)(CH3CN)(2)]PF6 (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) an unusual C-C coupling process takes place involving three acetylene molecules and migration of the NHC ligand to give the formal [2 + 2 + 1] cycloaddition product [RuCp(eta(4)-C5H5-eta(1)-CH-IPr)]PF6. This complex undergoes a facile 1,2-H shift to afford the (ruthenocenylmethyl)imidazolium salt [RuCp(eta(5)-C5H4-CH2-IPr)]PF6. The same reaction takes place with [RuCp(SIPr)(CH3CN)(2)]PF6 (SIPr = 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene), giving [RuCp(eta(5)-C5H4-CH2-SIPr)]PF6. A conceivable mechanism for this reaction sequence is established by means of DFT/B3LYP calculations. The key step is the facile insertion of acetylene into the Ru-C bond of the NHC ligand, requiring merely 4.1 kcal/mol with 1,3-dimethylimidazol-2-ylidene but 17.2 kcal/mol with 1,3-diphenylimidazol-2-ylidene as model NHC ligands.

  DOI：

  10.1021/om060990i