[Ir3(CO)3(η5-C9H7)3] | 183608-77-7

• 英文名称: [Ir3(CO)3(η5-C9H7)3]
• CAS: 183608-77-7
• 化学式: C₃₀H₂₁Ir₃O₃
• 分子量: 1006.15
• InChiKey: PIUGJXVCQGLVIJ-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：
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• 环数：
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• 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：

  [Ir3(CO)3(η5-C9H7)3] 以 二氯甲烷 为溶剂， 生成 Ir3(μ-CO)3(η(5)-C9H7)3
  参考文献：
  名称：

  Formation of C_s-Ir₃(CO)₃(η⁵-C₉H₇)₃. Interconversion of C_s and C_3v Isomers

  摘要：

  The cluster Ir-3(CO)(3)(eta(5)-C9H7)(3) (1) reacts with (HBF4Et2O)-Et-. to form [Ir-3 mu-H)(CO)(3)(eta(5)-C9H7)(3)]-[BF4] (2). Deprotonation of 2 with NEt3 generates C-s-Ir-3(CO)(3)eta(5)-C9H7)(3) (1c), which rapidly reverts to an equilibrium mixture containing C-3nu-Ir-3(mu-CO)(3)(eta(5)-C9H7)(3) (1a) as the major isomer. Activation parameters for the reversion are DeltaH(double dagger) = 17.0(3) kcal mol(-1) and DeltaS(dagger) = -13(1) cal mol(-1) K-1, and K-eq = [1a]/[1c] = 16.7(7) at 25 degreesC. Variable-temperature NMR experiments indicate that 1c undergoes a dynamic process, with T-c = -30 degreesC and DeltaG(c)(double dagger) = 12.4(3) kcal mol(-1), which equilibrates the three indenyl ligands but does not equilibrate the two sets of CO ligands on opposite sides of the Ir-3 plane.

  DOI：

  10.1021/om020863w
• 作为产物：
  描述：

  [Ir3(μ-H)(CO)3(η5-C9H7)3]BF4 在 NEt₃ 作用下， 以 二氯甲烷 为溶剂， 生成 [Ir3(CO)3(η5-C9H7)3]
  参考文献：
  名称：

  Formation of C_s-Ir₃(CO)₃(η⁵-C₉H₇)₃. Interconversion of C_s and C_3v Isomers

  摘要：

  The cluster Ir-3(CO)(3)(eta(5)-C9H7)(3) (1) reacts with (HBF4Et2O)-Et-. to form [Ir-3 mu-H)(CO)(3)(eta(5)-C9H7)(3)]-[BF4] (2). Deprotonation of 2 with NEt3 generates C-s-Ir-3(CO)(3)eta(5)-C9H7)(3) (1c), which rapidly reverts to an equilibrium mixture containing C-3nu-Ir-3(mu-CO)(3)(eta(5)-C9H7)(3) (1a) as the major isomer. Activation parameters for the reversion are DeltaH(double dagger) = 17.0(3) kcal mol(-1) and DeltaS(dagger) = -13(1) cal mol(-1) K-1, and K-eq = [1a]/[1c] = 16.7(7) at 25 degreesC. Variable-temperature NMR experiments indicate that 1c undergoes a dynamic process, with T-c = -30 degreesC and DeltaG(c)(double dagger) = 12.4(3) kcal mol(-1), which equilibrates the three indenyl ligands but does not equilibrate the two sets of CO ligands on opposite sides of the Ir-3 plane.

  DOI：

  10.1021/om020863w