[(η5-C5H5)Fe(η5-C5H4)CO(imidazole)]2AgPF6 | 1219600-31-3

• 英文名称: [(η5-C5H5)Fe(η5-C5H4)CO(imidazole)]2AgPF6
• CAS: 1219600-31-3
• 化学式: C₂₈H₂₄AgFe₂N₄O₂*F₆P
• 分子量: 813.051
• InChiKey: DSWTZVAHGDPZEB-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：

  六氟磷酸银 、 1-ferrocenoyl-1H-imidazole 以 乙醇 、 二氯甲烷 为溶剂， 以78.8%的产率得到[(η5-C5H5)Fe(η5-C5H4)CO(imidazole)]2AgPF6
  参考文献：
  名称：

  Silver(I) and copper(I) complexes with ferrocenyl ligands bearing imidazole or pyridyl substituents

  摘要：

  The reactions between five ferrocenyl derivatives containing both a C=O and at least an imidazole or pyridine nitrogen atom and AgPF6, AgOTf, or [Cu(NCCH3)(4)]PF6 precursors were studied. The ligand {[bis(2-pyridyl)amino]carbonyl} ferrocene (L3), derived from (2-pyridyl)amine, favored tetrahedral coordination of Ag+ (with two ligands) and of Cu+ (with two acetonitrile ligands left from the precursor). In all the other ligands, both metal centers coordinated linearly to two ligands, preferring the imidazole or pyridinic nitrogen to other nitrogen atoms (amine) or oxygen donors.When the counter anions were triflate, the crystal structure showed a dimerization of the complex, with the ferrocenyl moieties occupying cis positions, by means of a weak Ag center dot center dot center dot Ag interaction. This was shown experimentally in the crystal structure of complex [Ag(L1)(2)]OTf (L1 = ferrocenyl imidazole) and in the presence of peaks corresponding to {Ag-2(L-2)(3)(OTf)}(+) and {Ag-2(L-2)(4)(OTf)}(+) in the mass spectra of [Ag(L-2)(2)]OTf (L2 = ferrocenyl benzimidazole). In all complexes containing PF6, there was no evidence for dimerization. Indeed, in the crystal structure of [Ag(L-2)(2)]PF6, the ferrocenyl moieties occupy trans positions and the metal centers are far from each other. DFT calculations showed that the energy of the cis and trans conformers is practically the same and the balance of crystal packing forces leads to dimerization when triflate is present. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.11.013