Fe(κ²-dppe)(η⁵-C₅Me₅){C≡C(1,3-C₆H₄)CH=CH₂} | 1448755-67-6

• 英文名称: Fe(κ²-dppe)(η⁵-C₅Me₅){C≡C(1,3-C₆H₄)CH=CH₂}
• CAS: 1448755-67-6
• 化学式: C₄₆H₄₆FeP₂
• 分子量: 716.666
• InChiKey: GOEFFJLEGDLYFS-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：
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反应信息

• 作为反应物：
  描述：

  ferrocenium hexafluorophosphate 、 Fe(κ²-dppe)(η⁵-C₅Me₅){C≡C(1,3-C₆H₄)CH=CH₂} 以 二氯甲烷 为溶剂， 反应 1.0h， 以68%的产率得到[Fe(κ²-dppe)(η⁵-C₅Me₅)(C≡C(1,4-C₆H₄)CH=CH₂)][PF₆]
  参考文献：
  名称：

  Synthesis and Characterization of Redox-Active Mononuclear Fe(κ²-dppe)(η⁵-C₅Me₅)-Terminated π-Conjugated Wires

  摘要：

  Several new redox-active Fe(kappa(2)-dppe)(eta(5)-C5Me5) arylacetylide complexes featuring pendant ethynyl (Fe(kappa(2)-dppe)(eta(5)-C5Me5)-[{C equivalent to C(1,4-C6H4)}(n)C equivalent to CH] (1b-d; n = 1-3), Fe(kappa(2)-dppe)(eta(5)-C5Me5)[C equivalent to C(1,3-C6H4)C equivalent to CH] (2)) or ethenyl (Fe(kappa(2)-dppe)(eta(5)-C5Me5)[CE equivalent to C(1,4-C6H4)CH equivalent to CH2] (3)) groups have been synthesized and characterized under their Fe(II) and Fe(III) states. In contrast to the known ethynyl Fe(III) complex [Fe(kappa(2)-dppe)(eta(5)-C5Me5)(C7 equivalent to CH)][PF6] (1a[PF6]), most of the new Fe(III) derivatives turned out to be kinetically stable in solution. A consistent picture of the electronic structure of the latter complexes in both redox states emerged from experimental data and DFT calculations. This study revealed that beyond the first 1,4-phenylene ring, modification or extension of the carbon-rich linker using (4-phenylene)ethynylene spacers will have only a minor influence on their electronic properties in their ground state, while still maintaining some (weak) electronic interaction along the carbon-rich backbone.

  DOI：

  10.1021/om400515g
• 作为产物：
  描述：

  (η2-Ph2PCH2CH2PPh2)(η5-C5Me5)Fe-CC-C6H4-4-CHO 、 甲基三苯基溴化膦 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 17.0h， 以88%的产率得到Fe(κ²-dppe)(η⁵-C₅Me₅){C≡C(1,3-C₆H₄)CH=CH₂}
  参考文献：
  名称：

  Synthesis and Characterization of Redox-Active Mononuclear Fe(κ²-dppe)(η⁵-C₅Me₅)-Terminated π-Conjugated Wires

  摘要：

  Several new redox-active Fe(kappa(2)-dppe)(eta(5)-C5Me5) arylacetylide complexes featuring pendant ethynyl (Fe(kappa(2)-dppe)(eta(5)-C5Me5)-[{C equivalent to C(1,4-C6H4)}(n)C equivalent to CH] (1b-d; n = 1-3), Fe(kappa(2)-dppe)(eta(5)-C5Me5)[C equivalent to C(1,3-C6H4)C equivalent to CH] (2)) or ethenyl (Fe(kappa(2)-dppe)(eta(5)-C5Me5)[CE equivalent to C(1,4-C6H4)CH equivalent to CH2] (3)) groups have been synthesized and characterized under their Fe(II) and Fe(III) states. In contrast to the known ethynyl Fe(III) complex [Fe(kappa(2)-dppe)(eta(5)-C5Me5)(C7 equivalent to CH)][PF6] (1a[PF6]), most of the new Fe(III) derivatives turned out to be kinetically stable in solution. A consistent picture of the electronic structure of the latter complexes in both redox states emerged from experimental data and DFT calculations. This study revealed that beyond the first 1,4-phenylene ring, modification or extension of the carbon-rich linker using (4-phenylene)ethynylene spacers will have only a minor influence on their electronic properties in their ground state, while still maintaining some (weak) electronic interaction along the carbon-rich backbone.

  DOI：

  10.1021/om400515g