CpIr(PMe3)(CO(i)C3F7)(I) | 872977-36-1

• 英文名称: CpIr(PMe3)(CO(i)C3F7)(I)
• CAS: 872977-36-1
• 化学式: C₁₂H₁₄F₇IIrOP
• 分子量: 657.33
• InChiKey: OQFXWFNBIZKCLH-UHFFFAOYSA-M

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：

  [Ir(η(5)-C5H5)(PMe3)(CO)] 、 七氟-2-碘代丙烷 以 四氢呋喃 为溶剂， 生成 CpIr(PMe3)((i)C3F7)(I) 、 、 CpIr(PMe3)(CO(i)C3F7)(I)
  参考文献：
  名称：

  Reactions of Perfluoroalkyl Iodides with M(C₅H₅)(CO)(PMe₃) [M = Rh, Ir]; Evidence for Direct Fluoroalkylation at a CO Ligand

  摘要：

  While reaction of n-C3F7I with CpRh(PMe3)(CO) gives the expected product of oxidative addition, CpRh(PMe3)((C3F7)-C-n)(I), the analogous reaction of iso-C3F7I affords a mixture of CpRh(PMe3)(CF(CF3)(2))(I) and the perfluoroacyl complex CpRh(PMe3)(COCF(CF3)(2))(I). The latter compound is not formed from the former by a migratory insertion reaction. In further contrast, low-temperature reaction of CpIr(CO)(PMe3) with n-C3F7I gives the ionic complex [CpIr(CO)(PMe3)((C3F7)-C-n)]I-+(-), which is inert to thermal substitution; treatment with N-methylmorpholine-N-oxide (NMO) results in CO oxidation and iodide coordination to give CpIr(PMe3)((C3F7)-C-n)(I). The same reaction at room temperature affords a mixture of four products, including small amounts of [CpIr(CO)(PMe3)((C3F7)-C-n)]I-+(-) and CpIr(PMe3)((C3F7)-C-n)(I); the major components are the perfluoroacyl complex CpIr(PMe3)((COC3F7)-C-n)(I) and the perfluoroacyl(perfluoroalkyl) complex CpIr(PMe3)((COC3F7)-C-n)((C3F7)-C-n). Crystallographic structure determinations of all these molecules are reported, and a mechanism involving direct fluoroalkylation at CO is proposed.

  DOI：

  10.1021/om050714o