| 872679-89-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• CAS: 872679-89-5；872679-93-1
• 化学式: C₂₃H₅₂F₃N₃O₃P₂RuSSi₂
• 分子量: 726.934
• InChiKey: JXZYJZACTFMENK-VRMKZKMYSA-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：

  (κ3-N(SiMe2CH2P(t)Bu2)2)Ru(OTf) 、 氮 以 氘代甲苯 为溶剂， 生成
  参考文献：
  名称：

  N₂ Provides Insight into the Mechanism of H−C(sp³) Bond Cleavage

  摘要：

  Exchange of deuterium in d6-benzene with all C-H sites in (PNP)Ru(OTf), where PNP is N(SiMe2CH2PtBu2)2 and OTf is OSO2CF3, is rapid at 22 degrees C. Although intact planar triplet (PNP)Ru(OTf) binds N2 only very weakly, these reagents are observed to react rapidly to give a diamagnetic 1:1 adduct whose structure has one tBu C-H bond cleaved: the carbon binds to Ru but the hydrogen is on the PNP nitrogen, creating a secondary amine ligand bound to RuII. It is suggested that the benzene C-D cleavage and the N2 product of tBu C-H bond heterolysis both derive from a common intermediate, [HN(SiMe2CH2PtBu2)(SiMe2CH2PtBuCMe2CH2)] Ru(OTf); the formation energy and structure of this species are discussed on the basis of DFT results.

  DOI：

  10.1021/ja0547580