[(η5-C5H2(t-Bu)3)Fe(η5-P3C2(H)Ph)(W(CO)5)2] | 1124343-45-8

• 英文名称: [(η5-C5H2(t-Bu)3)Fe(η5-P3C2(H)Ph)(W(CO)5)2]
• CAS: 1124343-45-8；1124343-47-0；1124343-37-8
• 化学式: C₃₅H₃₅FeO₁₀P₃W₂
• 分子量: 1132.13
• InChiKey: QSHSPBZZZFCLAB-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：

  tungsten pentacarbonyl tetrahydrofuran 、 [(η5-C5H2(t-Bu)3)Fe(η5-P3C2(H)Ph)] 以 四氢呋喃 为溶剂， 生成 [(η5-C5H2(t-Bu)3)Fe(η5-P3C2(H)Ph)(W(CO)5)2] 、 [(η5-C5H2(t-Bu)3)Fe(η5-P3C2(H)Ph)(W(CO)5)2] 、 [(η5-C5H2(t-Bu)3)Fe(η5-P3C2(H)Ph)(W(CO)5)2]
  参考文献：
  名称：

  Coordination Behavior of the 1,2,3-Triphosphaferrocene [Cp′′′Fe(η⁵-P₃C₂(H)Ph)] with Organometallic Moieties

  摘要：

  The reaction of the 1,2,3-triphosphaferrocene [Cp'"Fe(eta(5)-P3C2(H)Ph)] (1) with the Lewis acidic complex [PtCl2(PEt3)](2) yields the monosubstituted derivative [Cp'"Fe(eta(5)-P3C2(H)Ph){PtCl2(PEt3)}] (2), in which the Pt moiety is located at the P atom adjacent to the C(H) group of the cyclo-P3C2 ring.-Using an excess of the Pt complex no multiple substitution occurs. In contrast, using [W(CO)(5)] units as Lewis acids results in mono-, di-, and tricoordination at the cyclo-P3C2 ring. The products, [Cp'"Fe(eta(5)-P3C2(H)Ph){W(CO)(5)}(n)] (n = 1 (3), 2 (4), 3 (5)), have all been spectroscopically characterized, and the substitution patterns of the experimentally found (mono- and disubstituted) isomers are found to be in accordance with the energetically favored derivatives calculated by DFT methods. For these structures the energetically favored rotational conformers have also been calculated. The energetically favored 2,3-coordinated isomer 4b could be crystallized, and its structure and that of the tricoordinated derivative 5 were deter-mined by X-ray diffraction methods.

  DOI：

  10.1021/om801118k