[(η5C5Me5)FeH(1,3-bis(diphenylphosphino)propane)][PF6] | 420796-93-6

• 英文名称: [(η5C5Me5)FeH(1,3-bis(diphenylphosphino)propane)][PF6]
• CAS: 420796-93-6
• 化学式: C₃₇H₄₂FeP₂*F₆P
• 分子量: 749.499
• InChiKey: ADMOUXFEFGUXRL-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：

  ferrocenium hexafluorophosphate 、 [(η5-C5Me5)Fe(1,3-bis(diphenylphosphino)propane)H] 以 四氢呋喃 为溶剂， 以95%的产率得到[(η5C5Me5)FeH(1,3-bis(diphenylphosphino)propane)][PF6]
  参考文献：
  名称：

  [(η⁵-C₅Me₅)Fe(Ph₂PCH₂CH₂CH₂PPh₂)][SO₃CF₃], a Stable 16-Electron Complex with a Coordinating Counteranion and without Agostic Interaction:  The Dramatic Role of a Trivial Methylene Group

  摘要：

  The iron chloro complex Cp*(dppp)FeCl (Cp* = pentamethylcyclopentadienyl, dppp = 1,3-bis(diphenylphosphino)propane; 2) was prepared from FeCl2(dppp) and Cp*Li in 85% yield. The air-stable compound 2 was characterized by IR-FT, H-1, P-31, and C-13 NMR, cyclic voltammetry (CV), and X-ray crystal analysis. The experimental data indicate that this complex possesses the same electronic properties as its homologue Cp*(dppe)FeCl (dppe = 1,2-bis(diphenylphosphino)ethane; 2'), but shorter distances between the chlorine atom and the hydrogen atoms of the dppp ligand give rise to through-space interactions. The hydride 3 was obtained by treatment of the chloro derivative 2 with LiAlH4 (95%). The changes in the Fe-H bond stretching and redox potential induced by replacement of dppe by dppp is in agreement with the existence of two conformers for the iron hydrides 3 and 3'. The 16-electron species [Cp*(dppp)Fe] [OSO2CF3] (4[OTf]) is obtained by treatment of 3 with methyl triflate in diethyl ether (82%). The pseudo-C-2upsilon conformation of 4[OTf] is established by an X-ray analysis. Complex 4[OTf] possesses a triplet ground state, as shown by the magnetic susceptibility measurements, 1H NMR, and Mossbauer spectroscopy. The UV-vis data obtained for 4[OTf] and its homologue 4'[PF6] suggest that the increase of the bite angle of the bis-phosphine should produce a decrease of the HOMO-LUMO gap of the triplet ground state with a pseudo-C-2upsilon symmetry.

  DOI：

  10.1021/om0108245