[iridium(III)(Cp*)(perfluoroethyl)(iodide)]2 | 1184721-39-8

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: [iridium(III)(Cp*)(perfluoroethyl)(iodide)]2
• 英文别名: iridium(3+);1,1,1,2,2-pentafluoroethane;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;diiodide
• CAS: 1184721-39-8
• 化学式: C₂₄H₃₀F₁₀I₂Ir₂
• 分子量: 1146.74
• InChiKey: OJDIMAIZIWSJNS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  38
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  乙烯 、 [iridium(III)(Cp*)(perfluoroethyl)(iodide)]2 以 二氯甲烷-D2 为溶剂， 生成 Cp(*)Ir(ethylene)(CF2CF3)I
  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
• 作为产物：
  描述：

  [Ir(η5-C5Me5)(CO)(CF2CF3)I] 在 N-methylmorpholine N-oxide 作用下， 以 二氯甲烷 为溶剂， 以99%的产率得到[iridium(III)(Cp*)(perfluoroethyl)(iodide)]2
  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

文献信息

• A Monomeric Perfluoroalkyl Iridium(III) Amido Complex with an Ir═N Double Bond and Its Reactions To Activate sp³ Carbon−Hydrogen Bonds at Room Temperature
  作者：Jian Yuan、Russell P. Hughes、Arnold L. Rheingold

  DOI：10.1021/om900657f

  日期：2009.8.24

  A simple iridium amido complex has been prepared and shown to contain an unambiguous Ir═N double bond, using X-ray crystallography and DFT calculations. The compound exhibits remarkable reactivity by activating the allylic C−H bonds of terminal alkenes at room temperature, liberating tBuNH2 and forming η3-allylic complexes of iridium.

  使用X射线晶体学和DFT计算，已制备出一种简单的铱酰胺基络合物，并显示含有明确的Ir═N双键。通过激活末端烯烃的烯丙基C-H键在室温下，释放出的化合物表现出显着的反应性吨BuNH 2和形成η 3种铱-烯丙基配合物。