[Ru(η5-C5H5)(η5-1-C9H6PPh3)]PF6 | 1346237-80-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Ru(η5-C5H5)(η5-1-C9H6PPh3)]PF6
• 英文别名: cyclopenta-1,3-diene;inden-1-ylidene(triphenyl)-λ5-phosphane;ruthenium(2+);hexafluorophosphate
• CAS: 1346237-80-6
• 化学式: C₃₂H₂₆PRu*F₆P
• 分子量: 687.566
• InChiKey: CPWUGTMBYQOTOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.01
• 重原子数：
  41
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  cyclopentadienylruthenium(II) trisacetonitrile hexafluorophosphate 、 triphenylphosphonium-1-indenylide 以 二氯甲烷 为溶剂， 生成 [Ru(η5-C5H5)(η5-1-C9H6PPh3)]PF6
  参考文献：
  名称：

  Synthesis, Structures, and Properties of the Phosphonium-1-indenylide (PHIN) Ligands 1-C₉H₆PPh₃, 1-C₉H₆PMePh₂, and 1-C₉H₆PMe₂Ph and of the Corresponding Ruthenium(II) Complexes [Ru(η⁵-C₅H₅)(η⁵-PHIN)]PF₆

  摘要：

  Syntheses of the phosphonium-1-indenylide (PHIN) ligands triphenylphosphonium-1-indenylide (1-C9H6PPh3, I), methyldiphenylphosphonium-1-indenylide (1-C9H6PMePh2, II), and dimethylphenylphosphonium-1-indenylide (1-C9H6PMe2Ph, III) are reported, as are syntheses of the corresponding planar chiral ruthenium(H) complexes [Ru(eta(5)-C5H5)(eta(5)-1-C9H6PPh3)]PF6 (IV), [Ru(eta(5)-C5H5)(eta(5)-1-C9H6PMePh2)PF6 (V), and [Ru(eta(5)-C5H5)(eta(5)-1-C9H6PMe2Ph)PF6 (VI). The ruthenium complexes have been characterized by H-1, C-13, and P-31 NMR spectroscopy, by X-ray crystallography, and by extensive DFT calculations, which produce optimized geometries consistent with the crystallographic data. The PHIN Ru bond strengths are calculated to be similar to 20 kcal/mol greater than the corresponding benzene Ru bond strength of [Ru(eta(5)-C5H5)(eta(6)-C6H6)](+) and are compatible with the observed configurational stability of the complexes. That interconversion of enantiomers via interfacial exchange of the eta(5)-bound ligands does not occur is demonstrated by the observation of diastereotopic phenyl groups in the H-1 NAIR spectrum of V and of diastereotopic methyl groups in the H-1 NMR spectrum of VI.

  DOI：

  10.1021/om200545j