Ir(η(4)-HC4(C6H4CH3)4Ph)(η(5)-C9H7) | 195209-81-5

• 英文名称: Ir(η(4)-HC4(C6H4CH3)4Ph)(η(5)-C9H7)
• CAS: 195209-81-5
• 化学式: C₄₇H₄₁Ir
• 分子量: 798.063
• InChiKey: SAKHPZUAMJPUMS-GWBHJULQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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

• 作为产物：
  描述：

  (η5-indenyl)Ir(η2-cyclooctene)CO 、 1,1'-(1,2-乙炔二基)二(4-甲基苯) 以 苯 为溶剂， 以36%的产率得到Ir(CO)(η(2)-C2(C6H4CH3)2)(η(5)-C9H7)
  参考文献：
  名称：

  Synthesis and Reactivity of Ir(CO)(η²-C₂R₂)(η⁵-C₉H₇) (R = Ph, Tol). Alkyne Coupling and Arene C−H Bond Activation Forming a Substituted Butadiene Ligand

  摘要：

  The reaction of Ir(CO)(eta(2)-C8H14)(eta(5)-C9H7) with excess C2R2 (R = Ph, Toll in benzene at reflux leads to a mixture containing Ir(CO)(eta(2)-C2R2)(eta(5)-C9H7) (1a, R = Ph; 1b, R = Tall, Ir-2(CO)(2)(mu-C2R2)(eta(5)-C9H7)(2) (2a, R = Ph; 2b; R = Tol), and Ir(eta(4)-HC4R4R')(eta(5)-C9H7) (3a, R = Ph, R' = Ph; 3b, R = Tol, R' = Ph). Conducting the reaction in benzene-d(6), toluene, or m-xylene leads to 1 and 2 and Ir(eta(4)-DC4R4R')(eta(5)-C9H7) (3c, R = Tol, R' = C6D5) or Ir(eta(4)-HC4R4R')(eta(5)-C9H7) (3d, R = Ph, R' = C6H4Me; 3e, R = Ph, R' = C6H3Me2; 3f, R = Tol, R' = C6H4Me). The structures of compounds 2a and 3b have been determined by X-ray diffraction. Compound 2a contains a dimetallacyclobutene framework with the CO Ligands adopting a trans orientation with. respect to the Ir2C2 mean plane. The indenyl Ligands take positions opposite the carbonyls at each Ir center. Compound 3b contains a 1-phenyl-1,2,3,4-tetratolyl-1,3-butadiene ligand formed through both alkyne coupling and CH bond activation of the solvent benzene, The direct reactions of 1 with excess Ir(CO)(eta(2)-C8H14)(eta(5)-C9H7) or C2R2 lead to higher yields of 2 or 3, respectively.

  DOI：

  10.1021/om970579i