[(p-cymene)RuCl(TMEDA)][hexafluorophosphate] | 860401-90-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [(p-cymene)RuCl(TMEDA)][hexafluorophosphate]
• 英文别名: [Ru(η6-cymene)(N,N,N'N'-tetramethylethylenediamine)Cl]PF6；1-methyl-4-propan-2-ylbenzene;ruthenium(2+);N,N,N',N'-tetramethylethane-1,2-diamine;chloride;hexafluorophosphate
• CAS: 860401-90-7
• 化学式: C₁₆H₃₀ClN₂Ru*F₆P
• 分子量: 531.915
• InChiKey: BMMJLNLVFYRXFD-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  [(p-cymene)RuCl(TMEDA)][hexafluorophosphate] 、 bis(trifluoromethane)sulfonimide lithium 以 水 为溶剂， 以100%的产率得到[(p-cymene)RuCl(TMEDA)][bis(trifluoromethanesulfonyl)amide]
  参考文献：
  名称：

  Organometallic Ionic Liquids from Cationic Arene–Ruthenium Complexes

  摘要：

  Ionic liquids comprised of cationic arene-ruthenium chelate complexes and the bis-(trifluoromethanesulfonyl)amide anion (=Tf2N), [(arene)-RuCl(L)](Tf2N), where L = MeS(CH2)(n)SR (R = Me, Bu; n = 1-3), Me2N(CH2)(2)NMe2 and arene = p-cymene, C6H6, have been prepared, and their thermal properties, structures, and reactivities have been investigated. These liquids undergo direct ligand exchange reactions in line with their thermal stabilities. Thermogravimetric analysis revealed that the thermal stabilities of the complexes are higher as the bridging group of the chelate ligand becomes longer. The complexes with MeSCH2SMe transform thermally into dinuclear complexes. The coordination structures were determined crystallographically.

  DOI：

  10.1021/om300847s
• 作为产物：
  描述：

  四甲基乙二胺 、 [(p-cymene)RuCl{bis(methylthio)methane}][hexafluorophosphate] 以 甲醇 为溶剂， 反应 3.0h， 生成 [(p-cymene)RuCl(TMEDA)][hexafluorophosphate]
  参考文献：
  名称：

  Organometallic Ionic Liquids from Cationic Arene–Ruthenium Complexes

  摘要：

  Ionic liquids comprised of cationic arene-ruthenium chelate complexes and the bis-(trifluoromethanesulfonyl)amide anion (=Tf2N), [(arene)-RuCl(L)](Tf2N), where L = MeS(CH2)(n)SR (R = Me, Bu; n = 1-3), Me2N(CH2)(2)NMe2 and arene = p-cymene, C6H6, have been prepared, and their thermal properties, structures, and reactivities have been investigated. These liquids undergo direct ligand exchange reactions in line with their thermal stabilities. Thermogravimetric analysis revealed that the thermal stabilities of the complexes are higher as the bridging group of the chelate ligand becomes longer. The complexes with MeSCH2SMe transform thermally into dinuclear complexes. The coordination structures were determined crystallographically.

  DOI：

  10.1021/om300847s

文献信息

• An Accurate Methodology to Identify the Level of Aggregation in Solution by PGSE NMR Measurements:  The Case of Half-Sandwich Diamino Ruthenium(II) Salts
  作者：Daniele Zuccaccia、Alceo Macchioni

  DOI：10.1021/om050145k

  日期：2005.7.1

  The utility of PGSE NMR measurements in determining hydrodynamic radii (r(H)) and volumes (V-H) of small- and medium-size molecules (3 angstrom < r(H) < 6 angstrom) was evaluated by performing measurements for a variety of pure deuterated solvents and their solutions containing the internal standard TMSS [tetrakis(trimethylsilyl)silane] also in the presence of a variable concentration of 3BPh(4). It was found that accurate rH and VH values can be obtained by introducing in the Stokes-Einstein equation (D-t = kT/c pi eta r(H)) not only the correct values for temperature (T) and viscosity (eta) but, particularly, that for the C factor. PGSE NMR measurements were then applied to an investigation of the aggregation tendency of complexes [Ru(eta(6)-cymene)(R1R2NCH2CH2NR1R2)Cl]X (R-1 = R-2 = H, 1; R-1 = H, R-2 = H, 2; R-1 = R-2 = Me, 3; X- = PF6- or BPh4-) in both protic and aprotic solvents with a relative permittivity (epsilon(r)) ranging from 4.81 (chloroform-d) to 32.66 (methanol-d(4)). Compounds I and 2 exhibited a remarkable tendency to aggregate through intercationic N-(HCl)-Cl-... and cation/anion N-(HFPF5-)-F-... hydrogen bonds. In addition to ion pairs, ion triples and ion quadruples were also observed in solution. Compound 3, having no N-H moiety, showed less tendency to aggregate than I and 2, even though it also afforded ion quadruples in apolar and aprotic solvents. Relative anion-cation orientations and arene conformations were investigated by means of H-1-NOESY and F-19,H-1-HOESY NMR spectroscopy. The relative anion-cation position was well-defined, especially for compounds bearing the PF6- counterion, and was modulated by the nature of the N,N ligand. A progressive slackening of the contact aggregates was observed in the series 1-3 that led to a higher mobility of the anion, as indicated by the observation of less specific interionic NOEs.