1,1'-bis(ethynyl)triferrocene | 886525-45-7

• 英文名称: 1,1'-bis(ethynyl)triferrocene
• 英文别名: [HCC-(ferrocenyl)3-CCH]；[HC2(ferrocenyl)3C2H]；[HC2(fc)3C2H]
• CAS: 886525-45-7
• 化学式: C₃₄H₂₆Fe₃
• 分子量: 602.121
• InChiKey: SVCRKJSRUYIGAU-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：
  None

反应信息

• 作为反应物：
  描述：

  OsCl(dppe)Cp 、 1,1'-bis(ethynyl)triferrocene 在 NaB(C₆H₅)4 、 potassium tert-butoxide 作用下， 以 甲醇 为溶剂， 以24%的产率得到[(Os(η5-C5H5)(dppe)C2)2(fc)3]
  参考文献：
  名称：

  含二茂铁基-乙炔基间隔基的均金属双核配合物的合成，结构和电化学性质

  摘要：

  摘要具有[[η5 -C 5 R 5）（P 2）M II -CC-（fc）n -CC-M II（P 2）（ η5 -C 5 R 5）]（fc =二茂铁基； M = Fe（II），Ru（II），Os（II）； R = H，CH 3； P 2 = Ph 2 PCH 2 CH 2 PPh 2（ dppe），（C 2 H 5）2 PCH 2 CH 2 P（C 2 H 5）2（depe））被报道。关于电子耦合的理解，还制备了具有更富电子配体环境的配合物，例如[M（η5 -C 5 R 5）P 2]（R = CH 3和P 2 = dppe，depe）。机制。结构确定证实二茂铁基团直接连接至乙炔基键，乙炔基键合至假八面体[（η5 -C 5 R 5）（P 2）M]金属中心。这些配合物经历从0.0到1的顺序可逆氧化事件。0 V称为无水CH 2 Cl 2溶液中的Ag / AgCl电极，并且低电位波已分配给两个端基

  DOI：

  10.1016/j.ica.2010.03.012
• 作为产物：
  描述：

  1,1'-bis(trimethylsilylethynyl)triferrocene 在 K₂CO₃ 作用下， 以 甲醇 、 乙醚 为溶剂， 以75%的产率得到1,1'-bis(ethynyl)triferrocene
  参考文献：
  名称：

  Toward the Development of Molecular Wires:  A Terpyridine Spacer Containing Polyferrocenylalkyne Linkages

  摘要：

  The preparation, characterizations, and electrochemical measurements of the terpyridine-ferrocenylalkyne spacers (tpy-C C-(fc)(n)-C C-tpy; tpy = terpyridyl; fc = ferrocenyl; n = 2, 3) are described. In the electrochemical measurements, the charge could be delocalized to the cyclopentadienyl and ethynyl moieties caused by the built-up charge density upon oxidation of the ferrocenyl moiety.

  DOI：

  10.1021/om051061e

文献信息

• Long-distance electronic interaction in a molecular wire consisting of a ferrocenyl–ethynyl unit bridging two [(η5-C5H5)(dppe)M] metal centers
  作者：Teng-Yuan Dong、Shu-Fan Lin、Chiao-Pei Chen、Shu-Wen Yeh、Hsing-Yin Chen、Yuh-Sheng Wen

  DOI：10.1016/j.jorganchem.2008.12.056

  日期：2009.4

  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.