[RuH₂{[η²-(HSiMe₂)-CH₂-o-C₆H₄]₂PPh}(PCy₃)] | 1449716-35-1

• 英文名称: [RuH₂{[η²-(HSiMe₂)-CH₂-o-C₆H₄]₂PPh}(PCy₃)]
• CAS: 1449716-35-1
• 化学式: C₄₂H₆₇P₂RuSi₂
• 分子量: 791.182
• InChiKey: CJDDBOOFSAFWRJ-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  [RuH₂{[η²-(HSiMe₂)-CH₂-o-C₆H₄]₂PPh}(PCy₃)] 以 四氢呋喃 为溶剂， 反应 168.0h， 以90%的产率得到[RuH{[η²-(HSiMe₂)-CH₂-o-C₆H₄]PPh[CH₂-o-C₆H₄SiMe₂]}(PCy₃)]
  参考文献：
  名称：

  Phosphinodi(benzylsilane) PhP{(o-C₆H₄CH₂)SiMe₂H}₂: A Versatile “PSi₂H_x” Pincer-Type Ligand at Ruthenium

  摘要：

  The synthesis of the new phosphinodi(benzylsilane) compound PhP{(O-C6H4CH2)SiMe2H}(2) (1) is :achieved in a one-pot reaction from the corresponding phenylbis(o-tolylphosphine). Compound 1.acts as a pincer type ligand capable of adopting different coordination modes at Ru through different.extents. of Si-H bond 'activation as demonstrated by a combination of X-ray diffraction analysis, density functional theory calculations, and multinuclear NMR Spectroscopy. Reaction of 1 with RuH2(H-2)(2)Cy-3)(2) (2) yields quantitatively [RuH2{eta(2)-(HSiMe2)-CH2-o- C6H4](2)PPh}(PCy3)] (3), a complex.Stabilized by two rare high order epsilon-agostic Si-H bonds and involved in terminal hydride/eta(2) -Si-H exchange processes. A small free energy of reaction (Delta(r)G(298) = +16.9 kJ mol(-1)) was computed for dihydrogen loss from 3 with concomitant formation of the 16-electron species [RuH{[eta(2)-(HSiMe2)-CH2-o-C6H4]PPh[CH2-o-C6H4SiMe2])(PCy3)] (4). Complex 4 features an unprecedented Si-29 NMR decoalescence process. The dehydrogenation process is frilly reversible under standard conditions (1 bar, 298 K).

  DOI：

  10.1021/ic400703r
• 作为产物：
  描述：

  RuH2(H2)2(tricyclohexylphosphine)2 、 bis[2-(dimethylsilylmethyl)phenyl]-phenylphosphane 在 氢气 作用下， 24.84 ℃ 、300.01 kPa 条件下， 反应 1.0h， 以90%的产率得到[RuH₂{[η²-(HSiMe₂)-CH₂-o-C₆H₄]₂PPh}(PCy₃)]
  参考文献：
  名称：

  Phosphinodi(benzylsilane) PhP{(o-C₆H₄CH₂)SiMe₂H}₂: A Versatile “PSi₂H_x” Pincer-Type Ligand at Ruthenium

  摘要：

  The synthesis of the new phosphinodi(benzylsilane) compound PhP{(O-C6H4CH2)SiMe2H}(2) (1) is :achieved in a one-pot reaction from the corresponding phenylbis(o-tolylphosphine). Compound 1.acts as a pincer type ligand capable of adopting different coordination modes at Ru through different.extents. of Si-H bond 'activation as demonstrated by a combination of X-ray diffraction analysis, density functional theory calculations, and multinuclear NMR Spectroscopy. Reaction of 1 with RuH2(H-2)(2)Cy-3)(2) (2) yields quantitatively [RuH2{eta(2)-(HSiMe2)-CH2-o- C6H4](2)PPh}(PCy3)] (3), a complex.Stabilized by two rare high order epsilon-agostic Si-H bonds and involved in terminal hydride/eta(2) -Si-H exchange processes. A small free energy of reaction (Delta(r)G(298) = +16.9 kJ mol(-1)) was computed for dihydrogen loss from 3 with concomitant formation of the 16-electron species [RuH{[eta(2)-(HSiMe2)-CH2-o-C6H4]PPh[CH2-o-C6H4SiMe2])(PCy3)] (4). Complex 4 features an unprecedented Si-29 NMR decoalescence process. The dehydrogenation process is frilly reversible under standard conditions (1 bar, 298 K).

  DOI：

  10.1021/ic400703r