[CpFe(dppe)(η(1)-CNCH3)]PF6 | 174904-18-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [CpFe(dppe)(η(1)-CNCH3)]PF6
• 英文别名: cyclopenta-1,3-diene;2-diphenylphosphanylethyl(diphenyl)phosphane;iron(2+);isocyanomethane;hexafluorophosphate
• CAS: 174904-18-8
• 化学式: C₃₃H₃₂FeNP₂*F₆P
• 分子量: 705.382
• InChiKey: XJGPSRVJFBGIDR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  六氟磷酸钾 、 [CpFe(dppe)(CN)] 、 碘甲烷 以 四氢呋喃 为溶剂， 生成 [CpFe(dppe)(η(1)-CNCH3)]PF6
  参考文献：
  名称：

  Comparison of the oxidation of dinuclear cyclopentadienyl iron diphosphine complexes with the bridging ligands −CN and −CC(CH2)2Cn

  摘要：

  The alkynyliron complex [Fe(C=C-CH2CH2-CN)(dppe)(C5H5)] (2) (dppe = Ph(2)PCH(2)CH(2)PPh(2)), prepared from [Fe(C=C-CH2CH2-CN)(CO)(2)(C5H5)] (1) and dppe under UV irradiation, reacted with HBF(4)Et(2)O in tetrahydrofuran and with NH4[PF6] in CH2Cl2 to give the cationic vinylidene derivative [Fe(=C=CH-CH2CH2-CN)(dppe)(C5H5)][A](A = BF4 (3a) or PF6 (3b)), which can be reconverted to 2 with K2CO3 in CH2Cl2. The compound [(C5H5)(dppe)Fe-NC-CH2CH2-C=CH][PF6] (4), which is a tautomeric form of 3 was prepared by reaction of [Fe(I)(dppe)(C5H5)] with the alkyne HC=C-CH2CH2CN in the presence of NH4[PF6] in CH2Cl2. The dinuclear compound [(C5H5)(dppe)Fe-C=C-CH2CH2-CN-Fe(dppe)(C5H5)][PF6] (5), which is unstable, can be formed by reaction of 2 with [Fe(NCMe)(dppe)(C5H5)] PF(6)in CH2Cl2. Its electrochemical oxidation shows that there is no electronic interaction between the two metal centres. Extended Huckel molecular orbital calculations have been carried out on the model complexes [(C5H5)(PH3)(2)Fe-C=C-CH2CH2-CN-Fe(PH3)(2)(C5H5)](+) (7) and [(C5H5)(PH3)(2)Fe-CN-Fe(PH3)(2)(C5H5)](+) (8).

  DOI：

  10.1016/0022-328x(95)05829-e

文献信息

• Bis- and tris-acetonitrile complexes of iron(II)
  作者：Daniel Catheline、Didier Astruc

  DOI：10.1016/0022-328x(83)85030-x

  日期：1983.6
• Donor-Acceptor Properties of the Methyl Cyanide and Methyl Isocyanide Ligands Towards the Fragment CpFe(dppe)⁺
  作者：C. Díaz、N. Yutronic

  DOI：10.1080/00945719708000187

  日期：1997.1

  The complexes [CpFe(dppe)NCCH3]PF6 and [CpFe(dppe)CNCH3]PF6, Cp = eta(5)-C5H5, dppe = Ph(2)P(CH2)(2)PPh(2), have been prepared and characterized. IR, H-1 and P-31 NMR and UV-Visible spectroscopic data suggest sigma-donor behavior for the nitrile and pi acceptor behaviour for the isonitrile ligands towards the iron fragment. Cyclic voltammetry studies of the complexes confirmed such conclusion.