[Cp(*)Ir(ethylene)(perfluoroethylidene)] | 1221437-79-1

• 英文名称: [Cp(*)Ir(ethylene)(perfluoroethylidene)]
• CAS: 1221437-79-1
• 化学式: C₁₄H₁₉F₄Ir
• 分子量: 455.518
• InChiKey: PYBJQPPHERXHAH-UHFFFAOYSA-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：

  Cp(*)Ir(ethylene)(CF2CF3)(OTf) 在 KC₈ 作用下， 以 四氢呋喃 为溶剂， 以81%的产率得到[Cp(*)Ir(ethylene)(perfluoroethylidene)]
  参考文献：
  名称：

  Synthesis and Structural and Computational Studies of a Conformationally Locked (η¹-Perfluoroalkylidene)(η²-alkene) Transition Metal Complex: Ir(Cp*)(CFCF₃)(C₂H₄)

  摘要：

  Reaction of Cp*Ir(CO)(C2F5)I with N-methylmorpholine-N-oxide (NMO) afforded the iodide-bridged dimer complex [Cp*Ir(C2F5)I](2). The dimer reacted reversibly with ethylene to give Cp*Ir(CH2=CH2)(C2F5)I, which dissociated ethylene under reduced pressure. Treatment of Cp*Ir(CH2=CH2)(C2F5)I with AgOTf gave isolable Cp*Ir(CH2=CH2)(C2F5)(OTf). Reduction of this compound with potassium graphite gave the first example of an (ethylene)(perfluoroethylidene) complex, Cp*Ir(CH2=CH2)(CFCF3), which has been characterized crystallographically, spectroscopically, and computationally. Comparisons of a variety of hybrid and gradient-corrected density functionals in predicting geometric parameters, energies, barriers to ligand rotation, and possible alkene metathesis in Cp*Ir(CH2=CH2)(CFCF3) are presented.

  DOI：

  10.1021/om1000343