[(η5-C5Me5)(η2-dppe)Ru(C2-1,3-(C6H4)F)] | 876920-89-7

• 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: [(η5-C5Me5)(η2-dppe)Ru(C2-1,3-(C6H4)F)]
• 英文别名: 2-diphenylphosphanylethyl(diphenyl)phosphane;1-ethynyl-3-fluorobenzene;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;ruthenium(2+)
• CAS: 876920-89-7
• 化学式: C₄₄H₄₃FP₂Ru
• 分子量: 753.841
• InChiKey: HTJUPZFUOXYPCO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.96
• 重原子数：
  48
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ferrocenium hexafluorophosphate 、 [(η5-C5Me5)(η2-dppe)Ru(C2-1,3-(C6H4)F)] 以 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 生成 [(η5-C5Me5)(η2-dppe)Ru(III)(C2-1,3-(C6H4)F)]PF6
  参考文献：
  名称：

  Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium σ-Arylacetylides of the Formula [(η²-dppe)(η⁵-C₅Me₅)Ru(C⋮C)-1,4-(C₆H₄)X][PF₆]_n (n = 0, 1; X = NO₂, CN, F, H, OMe, NH₂)

  摘要：

  This study reports the isolation and the structural (X-ray), UV-vis, and NMR characterization of a series of electron-rich Ru(II) acetylide complexes of the formula (eta(2)-dppe)(eta(5)-C5Me5)Ru(C equivalent to X)-1,4-(C6H4)X (1a-f; X = NO2, CN, F, H, OMe, NH2) and (eta(2)-dppe)(eta(5)-C5Me5)Ru(C equivalent to C)-1,3-(C6H4)F (1c-m), as well as the spectroscopic (near-IR and ESR) in situ characterization of the corresponding elusive Ru(III) radical cations. The spectroscopic data are discussed in connection with DFT computations, and a consistent picture of the electronic structure of these Ru(11) and Ru(111) acetylide complexes is proposed. Notably, the strong reactivity of the Ru(Ill) radicals evidenced in this contribution constitutes a major difference with the relative stability of the known iron analogues.

  DOI：

  10.1021/om050799t
• 作为产物：
  描述：

  Ru(C≡CH)(dppe)Cp* 、 间溴氟苯 在 (P(C₆H₅)3)2PdCl₂ 、 CuI 作用下， 以 further solvent(s) 为溶剂， 以70%的产率得到[(η5-C5Me5)(η2-dppe)Ru(C2-1,3-(C6H4)F)]
  参考文献：
  名称：

  Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium σ-Arylacetylides of the Formula [(η²-dppe)(η⁵-C₅Me₅)Ru(C⋮C)-1,4-(C₆H₄)X][PF₆]_n (n = 0, 1; X = NO₂, CN, F, H, OMe, NH₂)

  摘要：

  This study reports the isolation and the structural (X-ray), UV-vis, and NMR characterization of a series of electron-rich Ru(II) acetylide complexes of the formula (eta(2)-dppe)(eta(5)-C5Me5)Ru(C equivalent to X)-1,4-(C6H4)X (1a-f; X = NO2, CN, F, H, OMe, NH2) and (eta(2)-dppe)(eta(5)-C5Me5)Ru(C equivalent to C)-1,3-(C6H4)F (1c-m), as well as the spectroscopic (near-IR and ESR) in situ characterization of the corresponding elusive Ru(III) radical cations. The spectroscopic data are discussed in connection with DFT computations, and a consistent picture of the electronic structure of these Ru(11) and Ru(111) acetylide complexes is proposed. Notably, the strong reactivity of the Ru(Ill) radicals evidenced in this contribution constitutes a major difference with the relative stability of the known iron analogues.

  DOI：

  10.1021/om050799t