Carbon monoxide;1,1,1,4,4,4-hexafluorobut-2-yne;iron | 197068-74-9

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: Carbon monoxide;1,1,1,4,4,4-hexafluorobut-2-yne;iron
• CAS: 197068-74-9
• 化学式: C₈F₆FeO₄
• 分子量: 329.923
• InChiKey: UDQIGQJAQHZKIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.96
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  4
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  [(pentamethylcyclopentadienyl)Co(CO)2] 、 Carbon monoxide;1,1,1,4,4,4-hexafluorobut-2-yne;iron 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Reactivity of Fe(CO)₄(η²-RC⋮CR‘) (R, R‘ = CF₃, H, Me) Compounds:  Hübel's Work Revisited and Beyond

  摘要：

  DOI：

  10.1021/ja971773z
• 作为产物：
  描述：

  五羰基铁 、 六氟-2-丁炔 以 正戊烷 为溶剂， 以84%的产率得到Carbon monoxide;1,1,1,4,4,4-hexafluorobut-2-yne;iron
  参考文献：
  名称：

  Synthesis and Reactivity of Fe(CO)₄(η²-RC⋮CR‘) (R, R‘ = CF₃, H, Me) Compounds:  Hübel's Work Revisited and Beyond

  摘要：

  DOI：

  10.1021/ja971773z

文献信息

• Alkyne Ligand Enhancement of the Substitution Lability of Mononuclear Osmium, Ruthenium, and Iron Carbonyls
  作者：Jean Pearson、Jason Cooke、Josef Takats、R. B. Jordan

  DOI：10.1021/ja9640049

  日期：1998.2.1

  The kinetic influence of an alkyne ligand, hexafluorobut-2-yne (HFB), has been investigated by studying the reactions of phosphines (PR3) with the complexes M(CO)(4)(eta(2)-HFB) (M = Fe, Ru, Os). The rate of production of M(CO)(3)(PR3)(eta(2)-HFB) is independent of the nature and concentration of the phosphine in all cases, indicating that the rate-controlling step is CO dissociation. The kinetic parameters, k(1) (s(-1), 25 degrees C), Delta H* (kJ mol(-1)), and Delta S* (cal mol(-1) K-1) are: 9.5, 88.2 +/- 2.3, 70 +/- 10 (Fe); 1.25 x 10(-2), 103.6 +/- 2.4, 66 +/- 8.6 (Ru); 3.5 x 10(-3), 99.5 +/- 0.8, 21 +/- 2.7 (Os). When the rate constants at 25 degrees C for M(CO)(4)(eta(2)-HFB) are compared to those of the parent M(CO)(5), the ratios are similar to 3 x 10(13), 1.8 x 10(2) and 1 x 10(7) for M = Fe, Ru, and Os, respectively. Clearly the alkyne increases the substitution lability, and the effect is spectacular with Fe, very large with Os, and substantial but relatively more modest with Ru, The increased lability results mainly from a reduced Delta H* of similar to 80, 10, and 33 kJ mol(-1) for Fe, Ru, and Os, respectively, and this is attributed largely to stabilization of the transition state by 4-electron donation from the alkyne ligand. Also reported are kinetics of formation of some trans M(CO)(2)(PR3)(2)(eta(2)-HFB) complexes and an extension of earlier work on the Os(CO)(5)/PPh3 system.
• Synthesis and Reactivity of Fe(CO)₄(η²-RC⋮CR‘) (R, R‘ = CF₃, H, Me) Compounds:  Hübel's Work Revisited and Beyond
  作者：Jason Cooke、Josef Takats

  DOI：10.1021/ja971773z

  日期：1997.11.1