[(η5-C5H5)(Ph2PCH2CH2PPh2)Fe(II)CC-(ferrocenyl)2-CCH] | 1155921-20-2

• 英文名称: [(η5-C5H5)(Ph2PCH2CH2PPh2)Fe(II)CC-(ferrocenyl)2-CCH]
• CAS: 1155921-20-2
• 化学式: C₅₅H₄₆Fe₃P₂
• 分子量: 936.459
• InChiKey: KQZLEXSAQVJMHF-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

• 作为产物：
  描述：

  [CpFeCl(dppe)] 、 1',1'''-bis(ethynyl)biferrocene 在 KPF₆ 、 potassium tert-butoxide 作用下， 以 甲醇 为溶剂， 以58%的产率得到[(η5-C5H5)(Ph2PCH2CH2PPh2)Fe(II)CC-(ferrocenyl)2-CCFe(II)(Ph2PCH2CH2PPh2)(η5-C5H5)]
  参考文献：
  名称：

  Long-distance electronic interaction in a molecular wire consisting of a ferrocenyl–ethynyl unit bridging two [(η5-C5H5)(dppe)M] metal centers

  摘要：

  Several multinuclear ferrocenyl-ethynyl complexes of formula [(eta(5)-C5H5)(dppe)M-II-C C-(fc)(n)-C C-M-II(dppe)(eta(5)-C5H5)] (fc = ferrocenyl; dppe = Ph2PCH2CH2PPh2; 1: M-II = Ru2+, n = 1; 2: M-II = Ru2+, n = 2; 3: M-II = Ru2+, n = 3; 4: M-II = Fe2+, n = 2; 5: M-II = Fe2+, n = 3) were studied. Structural determinations of 2 and 4 confirm the ferrocenyl group directly linked to the ethynyl linkage which is linked to the pseudo-octahedral [(eta(5)-C5H5)(dppe)M] metal center. Complexes of 1-5 undergo sequential reversible oxidation events from 0.0 V to 1.0 V referred to the Ag/AgCl electrode in anhydrous CH2Cl2 solution and the low-potential waves have been assigned to the end-capped metallic centers. The solid-state and solution-state electronic configurations in the resulting oxidation products of [1](+) and [2](2+) were characterized by IR, X-band EPR spectroscopy, and UV-Vis at room temperature and 77 K. In [1](+) and [2](2+), broad intervalence transition band near 1600 nm is assigned to the intervalence transition involving photo-induced electron transfer between the Ru3+ and Fe2+ metal centers, indicating the existence of strong metal-to-metal interaction. Application of Hush's theoretical analysis of intervalence transition band to determine the nature and magnitude of the electronic coupling between the metal sites in complexes [1](+) and [2](2+) is also reported. Computational calculations reveal that the ferrocenyl-ethynyl-based orbitals do mix significantly with the (eta(5)-C5H5)(dppe)Ru metallic orbitals. It clearly appears from this work that the ferrocenyl-ethynyl spacers strongly contribute in propagating electron delocalization. (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.12.056