[Fe2Cp2(CO)(μ-CO)(μ-η1:η3-CHC(Ph)C(O))] | 83691-33-2

• 英文名称: [Fe2Cp2(CO)(μ-CO)(μ-η1:η3-CHC(Ph)C(O))]
• CAS: 83691-33-2
• 化学式: C₂₁H₁₆Fe₂O₃
• 分子量: 428.05
• InChiKey: NRWJPIQREFQXGS-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

• 作为反应物：
  描述：

  tetrafluoroboric acid 、 [Fe2Cp2(CO)(μ-CO)(μ-η1:η3-CHC(Ph)C(O))] 以 四氢呋喃 为溶剂， 生成 [Fe2Cp2(CO)2(μ-CO)(μ-η1:η2-CHCCHPh)][BF4]
  参考文献：
  名称：

  Electrochemical, EPR and computational results on [Fe2Cp2(CO)2]-based complexes with a bridging hydrocarbyl ligand

  摘要：

  The dimetallacyclopentenone complexes [Fe2Cp2(CO)(mu-CO){mu-eta(1):eta(3)-C alpha H=C-beta(R)C(=O)}] (R = CH2OH, 1a; R = CMe2OH, 1b; R = Ph, 1c) were prepared by photolytic reaction of [Fe2Cp2(CO)(4)] with alkyne according to the literature procedure. The X-ray and the electrochemical characterization of 1c are presented. The mu-allenyl compound [Fe2Cp2(CO)(2)(mu-CO){mu-eta(1):eta(2)(alpha,beta) - C alpha H=C-beta=CMe2][BF4] ([2][BF4]), obtained by reaction of 1b with HBF4, underwent monoelectron reduction to give a radical species which was detected by EPR at room temperature. The EPR signal has been assigned to [Fe2Cp2(CO)(2)(mu CO) {mu-eta(1):eta(2)(alpha,beta)-C alpha H=C-beta=CMe2}], [2](center dot). The molecular structures of [2](+) and [2](center dot) were optimized by DFT calculations. The unpaired electron in [2](center dot) is localized mainly at the metal centers and, coherently, [2](center dot) does not undergo carbon-carbon dimerization, by contrast with what previously observed for the mu-vinyl radical complex [Fe2Cp2(CO)(2)(mu-CO){mu-eta(1):eta(2)-CH=CH(Ph)}](center dot), [3](center dot). Electron spin density distributions similar to the one of [2](center dot) were found for the mu-allenyl radical complexes [Fe2Cp2(CO)(2)(mu-CO){mu-eta(1):eta(2)(alpha,beta)-C alpha H=C-beta=C(R-1)(R-2)}](center dot) (R-1 = R-2 = H, [4](center dot); R-1 = H, R-2 = Ph, [5](center dot); R-1 = R-2 = Ph, [6](center dot)). (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2011.07.039
• 作为产物：
  描述：

  cyclopentadienyl iron(II) dicarbonyl dimer 、 苯乙炔 以 甲苯 为溶剂， 以71%的产率得到[Fe2Cp2(CO)(μ-CO)(μ-η1:η3-CHC(Ph)C(O))]
  参考文献：
  名称：

  Dyke, Andrew F.; Knox, Selby, A. R.; Naish, Pamela J., Journal of the Chemical Society, Dalton Transactions, 1982, p. 1297 - 1308

  摘要：

  DOI：

文献信息

• Organic chemistry of dinuclear metal centres. Part 3. µ-Carbene complexes of iron and ruthenium from alkynes viaµ-vinyl cations
  作者：Andrew F. Dyke、Selby A. R. Knox、Michael J. Morris、Pamela J. Naish

  DOI：10.1039/dt9830001417

  日期：——

  interconvert in solution. These result from hydride addition to the β-carbon of the µ-vinyl, but addition to the α-carbon is apparent in the low-yield co-formation of the terminal ethylene complex [Ru2(CO)(µ-CO)2(C2H4)(η-C5H5)2] from the cation [Ru2(CO)2(µ-CO)(µ-CHCH2)(η-C5H5)2]+. Addition of sodium tetrahydroborate to [Ru2(CO)(µ-CO)µ-C(H)(O)C2Me2}(η-C5H5)2]+ provides the complex [Ru2(CO)(µ-CO)µ-C(Me)C(Me)CH2}(η-C5H5)2]

  配合物的质子化[M 2（CO）（μ-CO）μ-C（O）C 2 - [R 2 }（η-C 5 H ^ 5）2 ] [M = Fe或Ru中 R 2 = H 2，Ph 2，H（Me）或H（Ph）]与HBF 4 ·OEt 2导致碳-碳键快速裂解并形成µ-乙烯基阳离子[M 2（CO）2（ μ-CO）μ-C（R）C（H）R}（η-C 5 H ^ 5）2 ] +，含有顺式的结构- [R基团。添加HBF 4 ·OEt2到的[Ru 2（CO）（μ-CO）μ-C（O）C 2我2 }（η-C 5 H ^ 5） 2 ]产生阳离子的[Ru 2（CO）（μ-CO）（ μ-C（H）（O）C 2我2 }（η-C 5 H ^ 5） 2 ] +，其缓慢isomerises到的[Ru 2（CO） 2（μ-CO）μ-C（Me）的C（H）Me}（η-C 5 H ^ 5） 2 ] +。该μ乙烯基的阳离子存在于溶液中作为同分
• Colbran, Stephen B.; Robinson, Brian H.; Simpson, Jim, Organometallics, 1985, vol. 4, # 9, p. 1594 - 1601
  作者：Colbran, Stephen B.、Robinson, Brian H.、Simpson, Jim

  DOI：——

  日期：——