(CO)3Fe(μ-η2-η3-PhCCCH2)Fe(CO)2(NO) | 137465-55-5

• 英文名称: (CO)3Fe(μ-η2-η3-PhCCCH2)Fe(CO)2(NO)
• CAS: 137465-55-5
• 化学式: C₁₄H₇Fe₂NO₆
• 分子量: 396.907
• InChiKey: LNSHYLDATNTSSF-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：

  diiron nonacarbonyl 、 以 正己烷 为溶剂， 以35%的产率得到(CO)3Fe(μ-η2-η3-PhCCCH2)Fe(CO)2(NO)
  参考文献：
  名称：

  过渡金属-炔丙基配合物与Fe2（CO）9反应的新途径。衍生自铁和铬炔丙基的产物的表征

  摘要：

  Reactions of the isoelectronic metal-propargyl complexes Cp(CO)2FeCH2C = CPh (1) and Cp(NO)2CrCH2C = CPh (2) with Fe2(CO)9 were investigated. In pentane at room temperature 1 affords a binuclear metal-eta(4)-allylcarbonyl product, (CO)3Fe[eta(4)-C(O)C(Ph)-C(Fe(CO)2Cp)-CH2] (3), whereas in hexane, also at room temperature, 2 surprisingly yields a homobinuclear metal-mu-eta(2),eta(3)-allenyl product, (CO)3Fe(mu-eta(2),eta(3)-PhC = C = CH2)Fe(CO)2(NO) (4), and known CpCr(CO)2(NO). A mechanism for the formation of 3 is proposed which is similar to that for the cycloaddition reactions of metal-propargyl complexes with neutral electrophiles. Complex 4 arises by an unprecedented complete transfer of the propargyl group as the corresponding allenyl ligand from the parent transition metal (Cr) to the substrate metal (Fe). The diyne (PhC = CCH2)2 (5), which forms in the preparation of 1 and 2, reacts with Fe2(CO)9 to give a new bicyclic ferrole complex, (CO)6Fe2[PhC = C(C2H4)C = CPh] (6). Complexes 3, 4, and 6 were characterized by a combination of elemental analysis, mass spectrometry, and IR and H-1 and C-13 NMR spectroscopy; the structures of 3 and 6 were determined by single-crystal X-ray analysis. Crystallographic parameters: 3 P1BAR, a = 8.967 (2) angstrom, b = 9.304 (3) angstrom, c = 12.533 (4) angstrom, alpha = 98.02 (3)-degrees, beta = 104.84 (2)-degrees, gamma = 105.48 (3)-degrees, Z = 2, R = 0.032, R(w) = 0.032 for 4121 independent reflections with I > 3-sigma(I); 6 P1BAR, a = 7.895 (1) angstrom, b = 9.056 (1) angstrom, c = 15.722 (2) angstrom, alpha = 78.27 (1)-degrees, beta = 79.84 (1)-degrees, gamma = 77.12 (1)-degrees, Z = 2, R = 0.028, R(w) = 0.028 for 3784 independent reflections with I > 3-sigma(I).

  DOI：

  10.1021/om00037a032