anti-[η6-Cr(CO)3(η5-[(2-ferrocenyl)indenyl]Rh(CO)2] | 1225186-97-9

• 英文名称: anti-[η6-Cr(CO)3(η5-[(2-ferrocenyl)indenyl]Rh(CO)2]
• CAS: 1225186-97-9
• 化学式: C₂₄H₁₅CrFeO₅Rh
• 分子量: 594.129
• InChiKey: OUQRCYAXSHUDDJ-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：

  一氧化碳 、 [η6-(2-ferrocenyl)-indene]-Cr(CO)3 、 chloro(1,5-cyclooctadiene)rhodium(I) dimer 在 t-BuLi 作用下， 以 四氢呋喃 、 二氯甲烷 、 正戊烷 为溶剂， 以40%的产率得到anti-[η6-Cr(CO)3(η5-[(2-ferrocenyl)indenyl]Rh(CO)2]
  参考文献：
  名称：

  Intervalence Charge Transfer in Cationic Heterotrinuclear Fe(III)−Rh(I)−Cr(0) Triads of the Polyaromatic Cyclopentadienyl−Indenyl Ligand

  摘要：

  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.

  DOI：

  10.1021/om900903e