[Ru(η6-p-cymene)(κ2-N,N-2,2'-dipyridylketone)Cl]BF4 | 960507-40-8

• 英文名称: [Ru(η6-p-cymene)(κ2-N,N-2,2'-dipyridylketone)Cl]BF4
• 英文别名: [Ru(p-cymene)(κ2-N,O-2,2'-dipyridylketone)Cl]BF4；[Ru(p-cymene)(κ2-N,O-dpk)Cl]BF4；[Ru(η6-p-cymene)(κ2-N,N-dpk)Cl]BF4
• CAS: 960507-40-8
• 化学式: BF₄*C₂₁H₂₂ClN₂ORu
• 分子量: 541.746
• InChiKey: VHSDQJJJOGZGBC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [Ru(η6-p-cymene)(κ2-N,N-2,2'-dipyridylketone)Cl]BF4 、 水 以 not given 为溶剂， 生成 [Ru(p-cymene)(κ3-dpk-OH)]BF4
  参考文献：
  名称：

  From Ion Pairs to Ion Triples through a Hydrogen Bonding-Driven Aggregative Process

  摘要：

  Complexes [Ru(arene)(kappa(3)-dpk-OR]X (dpk = 2,2'-dipyridylketone) were synthesized, and their interionic structure was investigated through an integrated approach based on diffusion and NOE NMR experiments and X-ray single-crystal studies. PGSE NMR results indicated that the highest aggregation tendency occurred for complex 2BF(4) (arene = p-cymene and R = OH) that showed aggregation numbers consistent with the main presence of 2(2)BF(4)(+) ion triples (N+ = 1.9 and N- = 1.1, in CD2Cl2 at 0.5 mM). X-ray investigations indicated that a [1 x 1] network of HBs is present involving the two OH moieties of the two cationic fragments belonging to the two independent ion pairs of the asymmetric unit. This dication is likely the central moiety of 2(2)BF(4)(+) ion triples. According to F-19,H-1-HOESY NMR interionic studies, the counterion was close to two pyridyl rings belonging to two different cations undergoing a pi - pi-rstacking interaction in CD2Cl2 exactly as observed in the solid state. All of the other complexes having an alyphatic OR-tail showed a much smaller aggregation tendency, leading to ion pairs even when OR = OCH2CH2OH. In the latter case, X-ray studies showed that the terminal OH underwent an intracationic HB with the oxygen atom coordinated at the ruthenium.

  DOI：

  10.1021/om700775u
• 作为产物：
  描述：

  2-二吡啶基酮 、 [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 silver tetrafluoroborate 以 二氯甲烷-D2 为溶剂， 生成 [Ru(η6-p-cymene)(κ2-N,N-2,2'-dipyridylketone)Cl]BF4
  参考文献：
  名称：

  From Ion Pairs to Ion Triples through a Hydrogen Bonding-Driven Aggregative Process

  摘要：

  Complexes [Ru(arene)(kappa(3)-dpk-OR]X (dpk = 2,2'-dipyridylketone) were synthesized, and their interionic structure was investigated through an integrated approach based on diffusion and NOE NMR experiments and X-ray single-crystal studies. PGSE NMR results indicated that the highest aggregation tendency occurred for complex 2BF(4) (arene = p-cymene and R = OH) that showed aggregation numbers consistent with the main presence of 2(2)BF(4)(+) ion triples (N+ = 1.9 and N- = 1.1, in CD2Cl2 at 0.5 mM). X-ray investigations indicated that a [1 x 1] network of HBs is present involving the two OH moieties of the two cationic fragments belonging to the two independent ion pairs of the asymmetric unit. This dication is likely the central moiety of 2(2)BF(4)(+) ion triples. According to F-19,H-1-HOESY NMR interionic studies, the counterion was close to two pyridyl rings belonging to two different cations undergoing a pi - pi-rstacking interaction in CD2Cl2 exactly as observed in the solid state. All of the other complexes having an alyphatic OR-tail showed a much smaller aggregation tendency, leading to ion pairs even when OR = OCH2CH2OH. In the latter case, X-ray studies showed that the terminal OH underwent an intracationic HB with the oxygen atom coordinated at the ruthenium.

  DOI：

  10.1021/om700775u