[(μ3-oxo)H3Ru3(benzene)(C6Me6)2][BF4]*H2O*C6H5OH | 758718-75-1

• 英文名称: [(μ3-oxo)H3Ru3(benzene)(C6Me6)2][BF4]*H2O*C6H5OH
• CAS: 758718-75-1
• 化学式: BF₄*C₆H₆O*C₃₀H₄₅ORu₃*H₂O
• 分子量: 923.83
• InChiKey: CIVBBEVIXZDAOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  [(η6-C6Me6)2(η6-C6H6)Ru3(μ2-H)3(μ3-O)][BF4] 、 水 、 苯酚 以 丙酮 为溶剂， 生成 [(μ3-oxo)H3Ru3(benzene)(C6Me6)2][BF4]*H2O*C6H5OH
  参考文献：
  名称：

  Host–guest properties of the trinuclear arene–ruthenium cluster cation [H3Ru3(C6H6)(C6Me6)2(O)]+

  摘要：

  The trinuclear arene-ruthenium cluster cation [H3Ru3(C6H6)(C6Me6)(2)(O)](+), containing a mu(3)-oxo cap and three arene ligands that span a hydrophobic pocket above the metal skeleton, has been crystallised as tetrafluoroborate salt in the presence of various guest molecules. The host-guest complexes have been characterised by single-crystal X-ray structure analysis. With chloroform as the guest molecule, a CHCl3 molecule sits perfectly in the hydrophobic pocket, the hydrogen atom being encapsulated inside the cavity. When dioxane is added during the crystallisation process, the cluster forms infinite chains which are connected by a complex network of hydrogen bonds involving the mu(3)-oxo ligand, water and dioxane molecules. Interestingly, in the presence of phenol, a water molecule is hydrogen-bonded between the mu(3)-oxo ligand and the phenol molecule, forming a one-dimensional mu(3)-O...H2O...HO hydrogen-bonded chain. Finally, with benzoic acid, a head-to-tail host-guest chain is obtained, the phenyl ring being incorporated in the hydrophobic pocket, while the acid group is hydrogen-bonded to the mu(3)-oxo ligand. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.03.045