| 308366-36-1

• CAS: 308366-36-1
• 化学式: C₄₄H₃₉F₃O₃P₂RuS
• 分子量: 867.871
• InChiKey: MEJDFDWGHFASQF-FFVVENFOSA-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：

  、 苯 在 H₂ 作用下， 以 苯 为溶剂， 以91%的产率得到
  参考文献：
  名称：

  Reactions of MH(OTf)(NBD)(PPh₃)₂ (M = Ru, Os) with H₂

  摘要：

  Treatment of RuHCl(NBD)(PPh3)(2) (NBD = norbornadiene) with AgOTf produced RuH(OTf)(NBD)(PPh3)(2). Reaction of RuH(OTf)(NBD)(PPh3)(2) with H-2 in benzene gave norbornene and [(eta (6)-C6H6)RuH(PPh3)(2)]OTf. The same reaction in CD2Cl2 in the presence of added PPh3 produced norbornane and [RuH(PPh3)(4)]OTf. Reaction of OsH3Cl(PPh3)(3) with norbornadiene produced OsHCl(NBD)(PPh3)(2), which was converted to OsH(OTf)(NBD)(PPh3)(2) on treatment with AgOTf. Reaction of OsH(OTf)(NBD)(PPh3)(2) with H-2 in benzene gave norbornane and [(eta (6)-C6H6)OsH(PPh3)(2)]OTf. In dichloromethane, OsH(OTf)(NBD)(PPh3)(2) reacted with H-2 in the presence of added PPh3 to produce norbornane and [OsH3(PPh3)(4)]OTf. Supported by computational studies, it is assumed that; the dihydrogen complexes [MH(H-2)(NBD)(PPh3)(2)](+) (M = Ru, Os) were involved in the hydrogenation reactions. Two reaction pathways for the conversion of [RuH(H-2)(NBD)(PH3)(2)](+) to [RuH(NBE)(PH3)(2)](+) (NBE = norbornene) have been studied by density functional theory calculations. The results show that the first hydrogen transferred to the olefin ligand is more likely from the hydride ligand rather than from the dihydrogen ligand.

  DOI：

  10.1021/om000369x
• 作为产物：
  描述：

  {RuHCl(norbornadiene)(triphenylphosphine)2} 、 silver trifluoromethanesulfonate 以 四氢呋喃 为溶剂， 以60%的产率得到
  参考文献：
  名称：

  Reactions of MH(OTf)(NBD)(PPh₃)₂ (M = Ru, Os) with H₂

  摘要：

  Treatment of RuHCl(NBD)(PPh3)(2) (NBD = norbornadiene) with AgOTf produced RuH(OTf)(NBD)(PPh3)(2). Reaction of RuH(OTf)(NBD)(PPh3)(2) with H-2 in benzene gave norbornene and [(eta (6)-C6H6)RuH(PPh3)(2)]OTf. The same reaction in CD2Cl2 in the presence of added PPh3 produced norbornane and [RuH(PPh3)(4)]OTf. Reaction of OsH3Cl(PPh3)(3) with norbornadiene produced OsHCl(NBD)(PPh3)(2), which was converted to OsH(OTf)(NBD)(PPh3)(2) on treatment with AgOTf. Reaction of OsH(OTf)(NBD)(PPh3)(2) with H-2 in benzene gave norbornane and [(eta (6)-C6H6)OsH(PPh3)(2)]OTf. In dichloromethane, OsH(OTf)(NBD)(PPh3)(2) reacted with H-2 in the presence of added PPh3 to produce norbornane and [OsH3(PPh3)(4)]OTf. Supported by computational studies, it is assumed that; the dihydrogen complexes [MH(H-2)(NBD)(PPh3)(2)](+) (M = Ru, Os) were involved in the hydrogenation reactions. Two reaction pathways for the conversion of [RuH(H-2)(NBD)(PH3)(2)](+) to [RuH(NBE)(PH3)(2)](+) (NBE = norbornene) have been studied by density functional theory calculations. The results show that the first hydrogen transferred to the olefin ligand is more likely from the hydride ligand rather than from the dihydrogen ligand.

  DOI：

  10.1021/om000369x

文献信息

• Protonation Reactions of [MH(Cl)(PPh₃)₂(norbornadiene)] (M = Ru, Os)
  作者：Sheng Hua Liu、Sheng-Yong Yang、Shu Tak Lo、Zhitao Xu、Weng Sang Ng、Ting Bin Wen、Zhong Yuan Zhou、Zhenyang Lin、Chak Po Lau、Guochen Jia

  DOI：10.1021/om010029r

  日期：2001.10.1

  Protonation of [RuH(Cl)(PPh3)2(NBD)] (NBD = norbornadiene) in benzene with a limiting amount of HOTf gives [RuH(OTf)(PPh3)2(NBD)], norbornene, and [RuCl2(PPh3)2]2. In dichloromethane, [RuH(Cl)(PPh3)2(NBD)] reacts with a limiting amount of HOTf to give [RuH(OTf)(PPh3)2(NBD)], norbornene, and the trimetallic complex [Ru3Cl5(PPh3)6]OTf. In contrast, protonation of [OsH(Cl)(PPh3)2(NBD)] in benzene or dichloromethane

  [RuH（Cl）（PPh 3）2（NBD）]（NBD =降冰片二烯）在苯中的质子化具有有限量的HOTf，得到[RuH（OTf）（PPh 3）2（NBD）]，降冰片烯和[RuCl 2（PPh 3）2 ] 2。在二氯甲烷中，[RuH（Cl）（PPh 3）2（NBD）]与有限量的HOTf反应生成[RuH（OTf）（PPh 3）2（NBD）]，降冰片烯和三金属配合物[Ru 3 Cl 5（PPh 3）6 ] OTf。相反，[OsH（Cl）（PPh 3）2的质子化（NBD）]在HOTf的限制下仅能产生[OsH（OTf）（PPh 3）2（NBD）]。在[RuH（Cl）（PPh 3）2（NBD）]的质子化中，降冰片烯很可能是通过中间体[RuH（HCl）（PPh 3）2（NBD）] OTf产生的。基于B3LYP密度泛函理论的理论计算支持了[RuH（HCl）（PPh 3）2（NBD）] +参与降冰片烯的形成。[OsH（Cl）（PPh