[Pd(η3-1,3-diphenylallyl)(NC5H4-2-CH=NC6H3(i-Pr)2-2,6)]BPh4 | 1196132-20-3

• 英文名称: [Pd(η3-1,3-diphenylallyl)(NC5H4-2-CH=NC6H3(i-Pr)2-2,6)]BPh4
• CAS: 1196132-20-3
• 化学式: C₂₄H₂₀B*C₃₃H₃₅N₂Pd
• 分子量: 885.308
• InChiKey: PEZLBGVYTPBTQP-ZVPYMBRWSA-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：

  di-μ-chlorido-bis(η3-1,3-diphenylallyl)dipalladium(II) 、 四苯硼钠 、 2-(((2,6-diisopropylphenyl)imino)methyl)pyridine 以 甲醇 、 水 为溶剂， 以83%的产率得到[Pd(η3-1,3-diphenylallyl)(NC5H4-2-CH=NC6H3(i-Pr)2-2,6)]BPh4
  参考文献：
  名称：

  Ion Pairing and Allyl Dynamics in a Series of [Pd(η³-allyl)(N,N-chelate)](anion) Salts. On the Influence of the BPh₄⁻ Anion

  摘要：

  A series of BPh4- and other Pd-allyl salts of the form [Pd(eta(3)-allyl)(N,N-chelate)](anion) (eta(3)-allyl = CH2C(Me)CH2, 3, and PhCHCHCHPh, 4) have been prepared and studied via PGSE diffusion and other forms of NMR spectroscopy together with X-ray and DFT calculations. The diffusion data reveal that the BPh4- salts show a very substantial amount of ion pairing in CD2Cl2 solution. Both the solution Overhauser studies and the X-ray results are consistent with a BPh4- position that brings one or more phenyl groups very close to the N,N-chelate, and this Would facilitate phenylation reactions. Variable-temperature and magnetization transfer NMR measurements reveal allyl and ligand dynamics that fall under the general heading of "apparent rotation". DFT calculations suggest that this isomerization process in 3 and 4 is solvent assisted and proceeds with Pd-N bond breaking.

  DOI：

  10.1021/om900697e