2-(3-ferrocenylprop-2-ylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione | 1190848-87-3

• 英文名称: 2-(3-ferrocenylprop-2-ylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione
• 英文别名: fpbpcd
• CAS: 1190848-87-3
• 化学式: C₄₂H₃₀FeO₂P₂
• 分子量: 684.494
• InChiKey: ZNHXQECYGRCUQD-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：

  [ReBr(CO)3(thf)]2 、 2-(3-ferrocenylprop-2-ylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione 以 二氯甲烷 为溶剂， 以91%的产率得到fac-[(2-(3-ferrocenylprop-2-ylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione)monobromotricarbonylrhenium(I)]
  参考文献：
  名称：

  New rhenium(I) compounds containing the donor–acceptor diphosphine ligands 2-(ferrocenylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione (fbpcd) and 2-(3-ferrocenylprop-2-ynylidene)-4,5-bis(diphenylphosphino)4-cyclopenten- 1,3-dione (fpbpcd): Electrochemical behavior, MO properties, and X-ray diffraction structure of fac-BrRe(CO)3(fpbpcd)

  摘要：

  Displacement of the labile THF molecules in BrRe(CO)(3)(THF)(2) (1) by the diphosphine ligands 2-(ferrocenylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione (fbpcd) and 2-(3-ferrocenylprop-2-ynylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione (fpbpcd) yields the mononuclear compounds fac-BrRe(CO)(3)(fbpcd) (2) and fac-BrRe(CO)3(fpbpcd) (3). respectively. The new ligand fpbpcd ligand has been synthesized from 3-ferrocenylpropynal and the parent diphosphine ligand 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd) through a Knoevenagel condensation, 2 and 3 have been isolated and fully characterized by IR and NMR spectroscopies (H-1 and P-31), ESI mass spectrometry, and X-ray diffraction analysis in the case of 3. The electrochemical properties of compounds 2 and 3 have been examined by cyclic voltammetry, and the nature of the HOMO and LUMO levels in these systems has been confirmed by MO calculations at the extended Huckel level. The redox and MO data are discussed relative to the redox and orbital properties of related functionalized diphosphines based on the bpcd platform. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.05.049
• 作为产物：
  描述：

  3-(ferrocenyl)propiolaldehyde 、 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione 在 molecular sieves 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 以68%的产率得到2-(3-ferrocenylprop-2-ylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione
  参考文献：
  名称：

  New rhenium(I) compounds containing the donor–acceptor diphosphine ligands 2-(ferrocenylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione (fbpcd) and 2-(3-ferrocenylprop-2-ynylidene)-4,5-bis(diphenylphosphino)4-cyclopenten- 1,3-dione (fpbpcd): Electrochemical behavior, MO properties, and X-ray diffraction structure of fac-BrRe(CO)3(fpbpcd)

  摘要：

  Displacement of the labile THF molecules in BrRe(CO)(3)(THF)(2) (1) by the diphosphine ligands 2-(ferrocenylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione (fbpcd) and 2-(3-ferrocenylprop-2-ynylidene)-4,5-bis(diphenylphosphino)4-cyclopenten-1,3-dione (fpbpcd) yields the mononuclear compounds fac-BrRe(CO)(3)(fbpcd) (2) and fac-BrRe(CO)3(fpbpcd) (3). respectively. The new ligand fpbpcd ligand has been synthesized from 3-ferrocenylpropynal and the parent diphosphine ligand 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd) through a Knoevenagel condensation, 2 and 3 have been isolated and fully characterized by IR and NMR spectroscopies (H-1 and P-31), ESI mass spectrometry, and X-ray diffraction analysis in the case of 3. The electrochemical properties of compounds 2 and 3 have been examined by cyclic voltammetry, and the nature of the HOMO and LUMO levels in these systems has been confirmed by MO calculations at the extended Huckel level. The redox and MO data are discussed relative to the redox and orbital properties of related functionalized diphosphines based on the bpcd platform. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.05.049