| 219511-82-7

• CAS: 219511-82-7
• 化学式: CF₃O₃S*C₁₁H₂₀O₃Rh
• 分子量: 452.254
• InChiKey: BNFFGEQHMQOGKV-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

• 作为反应物：
  描述：

  、 、 1,3-bis((di-tert-butylphosphino)methyl)-4,5,6-trimethoxybenzene 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Formation of η² C−H Agostic Rhodium Arene Complexes and Their Relevance to Electrophilic Bond Activation

  摘要：

  Reaction of the ligand 1,3-bis((di-tert-butylphosphino)methyl)benzene (la) with the [RhCO](+) fragment in THF resulted in clean formation of the crystallographically characterized bis-chelated complex 2a which contains an eta(2) agostic Rh C-H bond. Both the NMR data and the X-ray crystal structure show strong interaction between the metal center and the agostic C-H bond, which results in high acidity of the agostic proton. Reaction of 2a with a weak organic base (NEt3 Or collidine) affords the known cyclometalated complex 3. Reaction of the new ligand 1,3-bis((di-tert-butylphosphino)methyl)-4,5,6-trimethoxybenzene (Ib) with the [RhCO](+) fragment in THF gives the analogous to 2a agostic complex 2b. Analysis of the NMR data and the reactivity of both 2a and 2b showed that there is very little, if any, contribution of a metal arenium structure. This interpretation is supported by B3LYP/LANL2DZ density functional calculations on model compounds. Thus, deprotonation of eta(2) aromatic C-H agostic complexes can be proposed as an alternative route,:to electrophilic metalation of aromatic compounds.

  DOI：

  10.1021/ja982534u
• 作为产物：
  描述：

  silver trifluoromethanesulfonate 、 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Formation of η² C−H Agostic Rhodium Arene Complexes and Their Relevance to Electrophilic Bond Activation

  摘要：

  Reaction of the ligand 1,3-bis((di-tert-butylphosphino)methyl)benzene (la) with the [RhCO](+) fragment in THF resulted in clean formation of the crystallographically characterized bis-chelated complex 2a which contains an eta(2) agostic Rh C-H bond. Both the NMR data and the X-ray crystal structure show strong interaction between the metal center and the agostic C-H bond, which results in high acidity of the agostic proton. Reaction of 2a with a weak organic base (NEt3 Or collidine) affords the known cyclometalated complex 3. Reaction of the new ligand 1,3-bis((di-tert-butylphosphino)methyl)-4,5,6-trimethoxybenzene (Ib) with the [RhCO](+) fragment in THF gives the analogous to 2a agostic complex 2b. Analysis of the NMR data and the reactivity of both 2a and 2b showed that there is very little, if any, contribution of a metal arenium structure. This interpretation is supported by B3LYP/LANL2DZ density functional calculations on model compounds. Thus, deprotonation of eta(2) aromatic C-H agostic complexes can be proposed as an alternative route,:to electrophilic metalation of aromatic compounds.

  DOI：

  10.1021/ja982534u