1-ethyl-1'-(4-pyridyl)ferrocene | 259232-79-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-ethyl-1'-(4-pyridyl)ferrocene
• 英文别名: et-Fcpy；4-cyclopenta-1,3-dien-1-ylpyridine;1-ethylcyclopenta-1,3-diene;iron(2+)
• CAS: 259232-79-6
• 化学式: C₁₇H₁₇FeN
• 分子量: 291.176
• InChiKey: UTXKZURGQXEVKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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

• 作为反应物：
  描述：

  1-ethyl-1'-(4-pyridyl)ferrocene 、 cis-[Ru(II)(NH3)4(OH2)2](PF6)2 以 丙酮 为溶剂， 以30%的产率得到trans-bis(1-ethyl-1'-(4-pyridyl)ferrocene)tetraammineruthenium(II) bis(hexafluorophosphate)
  参考文献：
  名称：

  通过溶剂化中央钌氧化还原对来调节全价Fe（III）/ Fe（II）偶联

  摘要：

  所述intervalence能量之间（的关系Ë IT）和自由能差（Δ G ^），该氧化还原异构体（Fe的最小值之间存在II -Ru III /铁III -Ru II）关于各种双核配合物[（R-Fcpy）检查了Ru（NH 3）5 ] 2 + / 3 +（R = H，乙基，Br，乙酰基； Fcpy =（4-吡啶基）二茂铁基； Ru（NH 3）5 =五氨基（间）钌。在各种溶剂中，配合物的ΔG的变化归因于溶剂给度和取代基的影响。间隔能量与ΔG，Δģ ≈ ˚F Δ ë 1/2（Δ Ë 1/2 = È 1/2（铁III / II） - ë 1/2（RU III / II））中，在各种溶剂中的络合物曲线提供一个核重组能的≈6000厘米（λ）-1（Chen等。Inorg。化学式2000，39，189）。对于[（R-Fcpy）Ru（NH 3）5 ] 2+和[（et-Fcpy）Ru（NH 3）4（py）] 2+（Ru（NH

  DOI：

  10.1021/ic801271q
• 作为产物：
  描述：

  4-溴吡啶 、 ethylferrocenylmagnesium bromide 在 cis-(1,3-bis(diphenylphosphino)propane)NiCl₂ 作用下， 以 乙醚 为溶剂， 以80%的产率得到1-ethyl-1'-(4-pyridyl)ferrocene
  参考文献：
  名称：

  Tuning Metal-to-Metal Charge Transfer of Mixed-Valence Complexes Containing Ferrocenylpyridine and Rutheniumammines via Solvent Donicity and Substituent Effects

  摘要：

  A homogeneous series of heterobimetallic complexes of [R-Fc(4-py)Ru(NH3)(5)](PF6)(2) (R = II, Et, Br, acetyl; Fc(4-py) = 4-ferrocenylpyridine) have been prepared and characterized. The mixed-valence species generated in situ using ferrocenium hexafluorophosphate as the oxidant show class II behavior, and the oxidized sites are ruthenium centered. Delta E-1/2, E-1/2(Fe-III/Fe-II) - E-1/2(Ru-III/Ru-II), an upper limit for Delta G degrees that is an energetic difference between the donor and acceptor sites, changes sharply and linearly with Gutmann solvent donor number (DN) and Hammett substituent constants (sigma). The solvent-dependent and substituent-dependent intervalence transfer bands were found to vary almost exclusively with Delta E-1/2. The activation energy for the optical electron transfer versus Delta E-1/2 plot yields a common nuclear reorganization energy (lambda) of 0.74 +/- 0.04 eV for this series. The equation that allows one to incorporate the effect of both solvent donicity and substituents on optical electron transfer is E-op = lambda + Delta G degrees, where Delta G degrees = (Delta G degrees)(intrinsic) + (Delta G degrees)(solvent donicity) + (Delta G degrees)(substituent effect) (Delta G degrees)(intrinsic) with a numerical value of 0.083 +/- 0.045 eV was obtained from the intercept of the Delta E-1/2 of [H-Fc(4-py)Ru(NH3)(5)](2+,3+,4+) versus DN plot. (Delta G degrees)(solvent donicity) was obtained from the average slopes of the Delta E-1/2 of [H-Fc(4-py)Ru(NH3)(5)](2+,3+,4+) versus DN plot, and (Delta G degrees)(substituent effect) was Obtained from the average slopes of the corresponding Delta E-1/2 versus a plot. The empirical equation allows one to finely tune E-op of this series to E-op = 0.82 + 0.019(DN) + 0.44 sigma eV at 298 K, and the discrepancy between the calculated and experimental data is less than 6%.

  DOI：

  10.1021/ic990839j