[η6-(2-ferrocenyl)-indene]-Cr(CO)3 | 865763-86-6

• 英文名称: [η6-(2-ferrocenyl)-indene]-Cr(CO)3
• 英文别名: [η6-(2-ferrocenyl)indene]Cr(CO)3
• CAS: 865763-86-6
• 化学式: C₂₂H₁₆CrFeO₃
• 分子量: 436.21
• InChiKey: OUHASKBNTOVKHL-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

• 作为反应物：
  描述：

  [η6-(2-ferrocenyl)-indene]-Cr(CO)3 以 二氯甲烷 为溶剂， 生成 [η6-(2-ferrocenyl)-indene]-Cr(CO)3(1+)
  参考文献：
  名称：

  甲基化的Cp-茚配体的铁-铬混合价离子中的可调电子偶联

  摘要：

  一系列的异η的6 - [（二茂铁基）茚] -Cr（CO）3制备并研究了二茂铁基，1-（二茂铁基）茚和2-（二茂铁基）茚以及茚甲基化程度（四甲基和六甲基-）不同的配合物，目的是稳定单-化学和电化学氧化产生的阳离子，同时调整混合价阳离子中的金属-金属电子耦合。阳离子中电子离域的大小和自旋密度已通过光学技术（紫外可见，近红外，中红外）和EPR光谱法进行了监测。在Marcus-Hush理论的框架内以及在DFT和TD-DFT方法的量子化学水平上对结果进行了合理化，证明了金属与金属之间的电子耦合发生的程度取决于茚甲基化的程度。

  DOI：

  10.1016/j.jorganchem.2008.09.024
• 作为产物：
  描述：

  (2-ferrocenyl)indene 、 六羰基铬 在 CH₃CN 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 以60%的产率得到[η6-(2-ferrocenyl)-indene]-Cr(CO)3
  参考文献：
  名称：

  Designing Molecules for Metal−Metal Electronic Communication:  Synthesis and Molecular Structure of the Couple of Heterobimetallic Isomers [η⁶-(2-Ferrocenyl)indene]-Cr(CO)₃ and [η⁶-(3-Ferrocenyl)indene]-Cr(CO)₃

  摘要：

  The heterobinuclear isomers [eta(6)-(2-ferrocenybindene]-Cr(CO)(3) (1) and [eta(6)-(3-/errocenyl)indene]-Cr(CO)(3) (2) have been prepared and the crystal structure determination showed that the Fe(C5H5) and Cr(CO)(3) groups in the two molecules are disposed in different conformations with respect to the Cp-indene bridging ligand, cisoid in 1 and transoid in 2. Preliminary electrochemical (CV) and spectroscopic (IR and near-IR) results obtained for the corresponding monooxidized 1(+) and 2(+) demonstrate the existence of stronger electronic coupling in 1(+) than in 2(+).

  DOI：

  10.1021/om050307c

文献信息

• Mixed Valence Properties in Ferrocenyl-Based Bimetallic FeCp−Indenyl−ML_<i>n</i> Complexes: Effect of the ML_<i>n</i> Group
  作者：Saverio Santi、Christian Durante、Alessandro Donoli、Annalisa Bisello、Laura Orian、Alberto Ceccon、Laura Crociani、Franco Benetollo

  DOI：10.1021/om800954b

  日期：2009.6.22

  A series of ferrocenyl-based complexes of general structure [eta(5)-(2-ferrocenyl)indenyI]MLn [MLn = RuCp*, FeCp, IrCOD, Mn(CO)(3), and Cr(CO)(2)NO] were synthesized with the aim of tuning the effect of the nature of the second metal group MLn on the magnitude of the metal-metal electronic coupling in their mixed valence ions generated by electrochemical oxidation. The electronic interaction was probed by determining different and independent physical properties, the potential splitting in the cyclic voltammograms, and the IT bands in the near-IR spectra, which were rationalized in the framework of Marcus-Hush theory and at the quantum chemistry level by the density functional theory and TD density functional theory methods. On the basis of the obtained results, we were able to establish a trend based on the magnitude of the Fe-M electron transfer parameters H-ab and alpha ranging from weakly to moderately coupled mixed valence ions.
• Intervalence Charge Transfer in Cationic Heterotrinuclear Fe(III)−Rh(I)−Cr(0) Triads of the Polyaromatic Cyclopentadienyl−Indenyl Ligand
  作者：Saverio Santi、Christian Durante、Alessandro Donoli、Annalisa Bisello、Laura Orian、Paolo Ganis、Alberto Ceccon、Franco Benetollo

  DOI：10.1021/om900903e

  日期：2010.5.10

  The challenge to realize polymetallic assemblies of unambiguous structure and stereochemistry, in which the nature of the intervalence transition (IT) is rationalized, has been faced by investigating the syn and anti isomers of eta(6)-Cr(CO)(3)eta(5)-[(2-ferrocenyl)indenyl]Rh(CO)(2)} and their mixed-valence cations. Crystallographic studies and DFT calculations provide a detailed description of the structural and electronic features of these complexes, evidencing a significant difference in geometrical distortions and frontier MO composition between syn and anti isomers. Mixed-valence cations are generated and monitored by low-temperature spectroelectrochemistry in the visible, IR, and near-IR regions. The IT bands in the near-ER spectra are rationalized in the framework of Marcus Hush theory and at quantum chemistry level by density functional theory. Noteworthy, the results reported provide rare experimental evidence that the presence of a third metal center (Rh) increases the metal metal (Fe-Cr) interaction with respect to the structurally correlated binuclear system.