[CpRu{η⁶-1,2-bis(dimethylamino)benzene}]PF₆ | 1417393-12-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [CpRu{η⁶-1,2-bis(dimethylamino)benzene}]PF₆
• 英文别名: cyclopenta-1,3-diene;ruthenium(2+);1-N,1-N,2-N,2-N-tetramethylbenzene-1,2-diamine;hexafluorophosphate
• CAS: 1417393-12-4
• 化学式: C₁₅H₂₁N₂Ru*F₆P
• 分子量: 475.379
• InChiKey: DJUVGSBNZPNFCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  [CpRu{κ²-1,2-bis(dimethylamino)benzene}(NCMe)]PF₆ 以 氘代乙腈 为溶剂， 反应 12.0h， 生成 {(η5-cyclopentadienyl)rutheniumtris(acetonitrile-d3)}PF6 、 [CpRu{η⁶-1,2-bis(dimethylamino)benzene}]PF₆
  参考文献：
  名称：

  Preparation and Properties of Cyclopentadienyl Ruthenocenium Complexes with 1,2-Disubstituted Benzene Ligands: Competition between Chelate Coordination and Sandwich Coordination

  摘要：

  The reactions of [CpRu(NCMe)(3)](+) and 1,2-disubstituted benzene ligands (L) bearing donor substituents were examined to investigate the consequence of competing coordination modes. 1,2-C6H4(OMe)(2) and 1,2-C6H4(SMe)(OMe) produce [CpRu(eta(6)-L)](+)-type sandwich complexes with a eta(6) coordination mode, whereas 1,2-C6H4(SMe)(2) forms the chelate complex [CpRu(kappa(2)-L)(NCMe)](+), due to the coordination ability of the donor atoms. 1,2-C6H4(NMe2)(2) and 1,2-C6H4(SMe)(NMe2) produce the sandwich complexes or the chelate complexes ([CpRu(kappa(2)-L)(NCMe)(n)](+); n = 0 or 1) depending on the reaction conditions. The chelate complexes are the kinetic products and are thermally transformed into the sandwich complexes in solution. The hexafluorophosphate (PF6) and bis-(trifluoromethylsulfonyl)amide (Tf2N) salts were isolated, and their thermal properties were investigated. The Tf2N salts of the sandwich complexes are room-temperature ionic liquids. The molecular structures were determined crystallographically.

  DOI：

  10.1021/om301073z