| 1221065-34-4

• CAS: 1221065-34-4
• 化学式: CF₃O₃S*C₂₃H₅₅N₂P₂RuSi₂
• 分子量: 727.962
• InChiKey: FARXUEGJIHMOPP-UHFFFAOYSA-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

• 作为产物：
  描述：

  (((t)Bu2PCH2SiMe2)2N)RuN 、 三氟甲烷磺酸甲酯 以 氘代苯 为溶剂， 生成
  参考文献：
  名称：

  Unexpected selectivity in electrophilic attack on (PNP)RuN

  摘要：

  Protonation of (PNP) RuN, where PNP is ((Bu2PCH2SiMe2)-Bu-t)(2)N, with HCl occurs at the amide nitrogen, with coordination of chloride to Ru-IV, while triflic acid protonates the same nitrogen, but has triflate anion hydrogen-bonded to the proton on the PNP amide nitrogen, not triflate coordinated to the metal. Methyl triflate however alkylates the nitride nitrogen, to give a C-2v symmetric product. DFT calculations show that the thermodyamic preference is for proton on amide nitrogen while alkyl favors nitride alkylation, even without the need for a hydrogen bond to reverse the H vs. alkyl preference. Alkylation at the amide nitrogen leads to nearly complete loss of the PN(R)P Ru/N bond in this unobserved isomer. These preferences among nucleophilic sites on (PNP)RuN are rationalized based on the frontier orbitals of this molecule. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.11.010