Ru(η6-C6H6)(η-(C3H7N)2CC6H5)Cl | 385441-43-0

• 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: Ru(η6-C6H6)(η-(C3H7N)2CC6H5)Cl
• 英文别名: (η6-C6H6)Ru(Cl)(η2-(i)PrN=C(Ph)N(i)Pr)；benzene;chlororuthenium(1+);(C-phenyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide
• CAS: 385441-43-0
• 化学式: C₁₉H₂₅ClN₂Ru
• 分子量: 417.944
• InChiKey: MYONOUOKMYPASC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  6.0
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  13.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  六氟磷酸银 、 Ru(η6-C6H6)(η-(C3H7N)2CC6H5)Cl 以 氟苯 为溶剂， 生成 Ru(η6-C6H6)(η-(C3H7N)2CC6H5)PF6
  参考文献：
  名称：

  Isolable Yet Highly Reactive Cationic Organoruthenium(II) Amidinates, [Ru(η⁶-C₆R₆)(η-amidinate)]⁺X⁻, Showing Signs of Coordinative Unsaturation: Isoelectronic Complexes of Ru(η⁵-C₅Me₅)(η-amidinate)

  摘要：

  通过光谱学和晶体学方法分离并鉴定了与Ru(η5-C5Me5)(η-amidinate)同电的、协调性不饱和钌(II)配合物[Ru(η6-C6R6)(η-amidinate)]+X− (R = H, Me, X = TFPB, PF6)。通过X射线晶体学方法观察到了固态下酰胺配体与π的弱配位作用。DFT计算也表明，这种配位模式有助于稳定这些配合物。在与各种双电子供体配体反应时，这些配合物表现出高反应性的过渡金属路易斯酸性质。

  DOI：

  10.1246/cl.2001.954
• 作为产物：
  描述：

  [RuCl2(benzene)]2 、 lithium N,N’-diisopropyl-benzamidinate 以 四氢呋喃 为溶剂， 以79%的产率得到Ru(η6-C6H6)(η-(C3H7N)2CC6H5)Cl
  参考文献：
  名称：

  Trifluoromethanesulfonate (triflate) as a moderately coordinating anion: Studies from chemistry of the cationic coordinatively unsaturated mono- and diruthenium amidinates

  摘要：

  Triflate complexes of mono- and diruthenium amidinates, (eta(6)-C6R6)Ru(kappa(1)-OTf){eta(2)-R'N=C(R")NR'} (1:R = Me; 2: R = H) and (eta(5)-C5Me5)Ru(mu-eta(2)-(PrN)-Pr-i C(Me)(NPr)-Pr-i)Ru(kappa(1)-OTf)(eta(5)-C5R5) (3:R = Me; 4: R = H), are synthesized, and coordination behavior of the triflate anion to the coordinatively unsaturated ruthenium species is investigated by crystallography and variable temperature (VT) NMR spectroscopy (F-19, H-1). The monoruthenium amidinate complexes have three-legged piano-stool structures in single crystals, which include a kappa(1)-OTf ligand with the Ru-O bond of 2.15-2.20 angstrom. In contrast, reversible dissociation of OTf is observed in variable temperature H-1 NMR spectroscopy in liquid states; the activation energy for the dissociation and recombination of the OTf ligand is varied with the substituents on the arene and amidinate ligand in the corresponding ruthenium cation and the solvent used. A typical example of moderately coordinating ability of the OTf ligand is seen in F-19 NMR spectra of (eta(6)-C6Me6)Ru(kappa(1)-OTf){eta(2)-(PrN)-Pr-i=C(Me)(NPr)-Pr-i} (1a) and (eta(6)-C6H6)Ru(kappa(1)-OTf) (eta(2)-(PrN)-Pr-i=C(Me)NPr) (2a) in CD2Cl2 at the temperature range from -90 to 20 degrees C, in which the OTf anion is dissociated in 1a, whereas 2a has a relatively robust Ru-OTf bond. Combination of crystallography and VT NMR contributes to understanding the difference in coordination behavior of the OTf ligand between two diruthenium amidinates, (eta(5)-C5Me5)Ru(mu-eta(2)-(PrN)-Pr-i=C(Me)(NPr)-Pr-i)Ru(kappa(1)-OTf)(eta(5) -C5Me5) (3) and (eta(5)-C5Me5)Ru(mu-eta(2)-(PrN)-Pr-i=C(Me)(NPr)-Pr-i)Ru(kappa(1)-OTf)(eta(5)-C5H5) (4); the results suggest that the electrondonating and sterically demanding eta(5)-C5Me5 helps for dissociation of the triflate ligand. Moderate coordinating ability of the triflate anion sometimes provides characteristic reactions of mono- and dirutheniurn amidinates which differ from the corresponding neutral halogeno-compounds or cationic coordinatively unsaturated homologues bearing fluorinated tetraarylborates; a typical example is given by inhibition of coordination of ethylene to the [(eta(6)-C6H6)Ru{eta(2)-(BuN)-Bu-t=C(Ph)(NBu)-Bu-t}](+) species by the OTf ligand. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.08.069

文献信息

• Access to Novel Ruthenium−Amidinate Complexes, (η⁶-arene)Ru(η²-amidinate)X and [Ru(η²-amidinate)(MeCN)₄]⁺PF₆^- by Photochemical Displacement of the Benzene Ligand in (η⁶-C₆H₆)Ru(η²-amidinate)X
  作者：Taizo Hayashida、Hideo Nagashima

  DOI：10.1021/om020227y

  日期：2002.9.1

  Novel ruthenium-amidinate complexes, (eta(6)-C6H5R)Ru(eta(2)-amidinate)X (R = Me, OMe, F) (4) and [Ru(eta(2)-amidinate)(MeCN)(4)]+PF6- (5) are synthesized by photochemical displacement of the benzene ligand in (eta(6)-C6H6)Ru(eta(2)-amidinate)X (3) by arenes or MeCN. The acetonitrile ligands of 5 are easily replaceable by other a-donor ligands (L) such as pyridines, phosphines, and isocyanides to afford the corresponding derivatives, [Ru(eta(2)-amidinate)(MeCN)(n)(L)(4-n)(+)] PF6- (n = 1 or 2).