[CpRu(triphenylphosphine)2(NCPh)](PF6) | 71397-46-1

• 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: [CpRu(triphenylphosphine)2(NCPh)](PF6)
• 英文别名: [Ru(NCC6H5)(PPh3)2Cp]PF6；[Ru(benzonitrile)(triphenylphosphine)2(Cp)][PF6]；[(cyclopentadienyl)Ru(triphenylphosphine)2(NCPh)](PF6)；benzonitrile;cyclopenta-1,3-diene;ruthenium(2+);triphenylphosphane;hexafluorophosphate
• CAS: 71397-46-1
• 化学式: C₄₈H₄₀NP₂Ru*F₆P
• 分子量: 938.834
• InChiKey: FMNWEHZGBVQLBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.23
• 重原子数：
  59
• 可旋转键数：
  7
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  [CpRu(triphenylphosphine)2(NCPh)](PF6) 、 以 四氢呋喃 为溶剂， 生成 [Ru(cyclopentadienyl)(triphenylphosphine)(κ2-S,S-S2CCCSiMe3)] 、 [Ru(cyclopentadienyl)(triphenylphosphine)2(κ1-S-S2CCCSiMe3)]
  参考文献：
  名称：

  Cyclopentadienyl ruthenium alkynyldithiocarboxylate complexes

  摘要：

  Treatment of the ruthenium chloride, CpRu(PPh3)(2)Cl, with the alkynyldithiocarboxylate anions, RC CCS2-, in refluxing THF affords the chelate complexes CpRu(PPh3)(kappa S-2,S-S2CC CR) (1) (R = Bu' (a), Bu" (b), Ph (c), SiMe3 (d)) in high yield. The room temperature reaction of the solvated species, [CpRu(PPh3)(2)(NCPh)](+), with the alkynyldithiocarboxylate anions, RC CCS2-, produces the chelate complexes 1 and the mono-coordinated complexes CpRu(PPh3)(2)(kappa S-S2CC CR) (2). Complexes 2 are converted to 1 in solution so that they were characterized spectroscopically. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.12.057
• 作为产物：
  描述：

  ammonium hexafluorophosphate 、 二(三苯基膦)环戊二烯基氯化钌(II) 、 苯甲腈 以 甲醇 为溶剂， 以45%的产率得到[CpRu(triphenylphosphine)2(NCPh)](PF6)
  参考文献：
  名称：

  Syntheses and molecular structures of group 8 benzonitrile complexes

  摘要：

  The molecular structures of eight nitrite complexes of general form [M(NCC6H4R-4)(L-2)Cp']PF6 [M = Fe, Ru; L-2 = dppe, (PPh3)(2); Cp' = Cp Cp*] are reported and discussed in terms of the nature of the M-N interaction. Data are consistent with a predominantly a-interaction, similar to that found in related acetylide complexes, with little evidence for metal to nitrite pi-back bonding interactions. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.08.002