(p-cymene)RuCH(PPh2NPh)2(triflate) | 863016-70-0

• 英文名称: (p-cymene)RuCH(PPh2NPh)2(triflate)
• 英文别名: (4-i-Pr-toluene)RuCH(PPh2NPh)2(triflate)
• CAS: 863016-70-0
• 化学式: CF₃O₃S*C₄₇H₄₅N₂P₂Ru
• 分子量: 949.976
• InChiKey: YSEBSARMOMYZQE-UHFFFAOYSA-M

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：

  (4-i-Pr-toluene)RuCH(PPh2NPh)2(1+)Cl(1-) 、 三氟甲磺酸三甲基硅酯 以 苯 为溶剂， 生成 (p-cymene)RuCH(PPh2NPh)2(triflate)
  参考文献：
  名称：

  New Features of Bis(phosphinimine)-“carbene” Binding to Ru^II

  摘要：

  Analysis of the results of DFT(PBE) calculations on a variety of species containing a "RuC-(PPh2NPh)(2)" subunit led to the proposal that this should be considered as an example where an Ru/C single bond is present, which leaves a stereochemically active lone pair on the "carbene" carbon and thus a pyramidal, quasi-spa hybridization for carbon. General applications of this idea are discussed, the possible protonation of this carbon lone pair is described, and a DFT(PBE) geometry optimization of the two species (Cl)(n)RuHC(PPh2NPh)(2)((1-n)+) with n = 0, 1 reveals a potential for oxidative addition of the P/N bond of this ligand to Ru, to generate an RuNPh moiety. The crystal structure of the triflate (CF3SO3-) salt of the C-protonated species (Cymene)Ru[H*C(PPh2NPh](2)](+) shows that H* hydrogen bonds to triflate.

  DOI：

  10.1021/om050180r