| 217816-99-4

• CAS: 217816-99-4
• 化学式: H₁₂O₅Ru
• 分子量: 193.162
• InChiKey: IEGSUEGYZAHFEJ-UHFFFAOYSA-N

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

• 作为产物：
  描述：

  hexaaquaruthenium(II) 、 氢气 以 水 为溶剂， 生成
  参考文献：
  名称：

  Formation and in situ characterization of the first dihydrogen aqua complex: [Ru(H2O)5(H2)]2+

  摘要：

  [Ru(H2O)6]2+和加压的 H2 在水中反应的产物是[Ru(H2O)5(H2)]2+，其性质已通过 1H 和 17O NMR 明确证实，它也是第一个具有特征的二氢水络合物。

  DOI：

  10.1039/a805579c

文献信息

• Kinetic studies on the first dihydrogen aquacomplex, [Ru(H2)(H2O)5]2+: Formation under H2 pressure and catalytic H/D isotope exchange in water
  作者：Pascal V. Grundler、Oleg V. Yazyev、Nicolas Aebischer、Lothar Helm、Gábor Laurenczy、André E. Merbach

  DOI：10.1016/j.ica.2005.06.056

  日期：2006.4

  The ruthenium(II) hexaaqua complex [Ru(H2O)(6)](2+) reacts with dihydrogen under pressure to give the eta(2)-dihydrogen ruthenium(II) pentaaqua complex [Ru(H-2)(H2O)(5)](2+). The complex was characterized by H-1, H-2 and O-17 NMR: delta(H) = -7.65 ppm, J(HD) = 31.2 Hz, delta(O) = -80.4 ppm (trans to h(2)) and delta(O) = -177.4 ppm (cis to H-2). The H-H distance in coordinated dihydrogen was estimated to 0.889 angstrom from J(HD), which is close to the value obtained from DFT calculations (0.940 angstrom). Kinetic studies were performed by H-1 and H-2 NMR as well as by UV-Vis spectroscopy, yielding the complex formation rate and equilibrium constants: k(f) = (1.7 +/- 0.2) x 10(-3) kg mol(-1) s(-1) and K-eq = 4.0 +/- 0.5 mol kg(-1). The complex formation rate with dihydrogen is close to values reported for other ligands and thus it is assumed that the reaction with dihydrogen follows the same mechanisn (I-d). In deuterated water, one can observe that [Ru(H-2)(H2O)(5)](2+) Catalyses the hydrogen exchange between the solvent and the dissolved dihydrogen. A hydride is proposed as the intermediate for this exchange. Using isotope labeling, the rate constant for the hydrogen exchange on the eta(2)-dihydrogen ligand was determined as k(1) = (0.24 +/- 0.04) x 10(-3) s(-1). The upper and lower limits of the pK(a) of the coordinated dihydrogen ligand have been estimated:3 < pK(a) < 14. (c) 2005 Elsevier B.V. All rights reserved.