| 1449134-21-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1449134-21-7
• 化学式: C₁₅H₂₀N₃*Cl
• 分子量: 277.797
• InChiKey: NTCFTYBSVSHXDA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.16
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  21.17
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 4 A molecular sieves 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Synthesis and Structure of Imine–N-Heterocyclic Carbene Palladium Complexes and Their Catalytic Behavior in Norbornene Polymerization

  摘要：

  On the basis of the steric effects of ligand, a series of imine-N-heterocyclic carbene (NHC) ligands and their corresponding five-membered palladium complexes with bulky substituents on both the imine and the NHC moieties were synthesized and characterized. Transpalladation of silver carbene complexes with (COD)PdCl2 and (COD)PdMeCl afforded the palladium dichloride and methylpalladium complexes, respectively. Bulky cationic palladium complexes were further obtained by treatment of the methylpalladium complexes with sodium tetrakis(3,5-bis(trifluoromethyl)-phenyl)borate (NaBAF) in CH3CN. Well-defined cationic palladium complexes were confirmed by X-ray crystal diffraction to have trans forms. Palladium dichloride complexes and methylpalladium complexes after activation with MMAO show high activity for norbornene polymerization, whereas cationic palladium complexes can polymerize norbornene alone without any cocatalysts and exhibit a high thermostability. Norbornene polymerization with the cationic palladium catalyst was proven to proceed through a coordination-insertion mechanism by NMR studies. Analysis of oligomers obtained by polymerizing the monomer in the presence of H-2 reveals the existence of a C7 linkage in the polynorbornene (PNB) by sigma-bond metathesis, which may be the reason for the insolublity of polynorbornenes obtained by palladium catalysts.

  DOI：

  10.1021/om400268y
• 作为产物：
  描述：

  2-甲基咪唑 、 N-(2,4,6-trimethylphenyl)acetimidoyl chloride 以 四氢呋喃 为溶剂， 反应 20.0h， 以96%的产率得到
  参考文献：
  名称：

  Synthesis and Structure of Imine–N-Heterocyclic Carbene Palladium Complexes and Their Catalytic Behavior in Norbornene Polymerization

  摘要：

  On the basis of the steric effects of ligand, a series of imine-N-heterocyclic carbene (NHC) ligands and their corresponding five-membered palladium complexes with bulky substituents on both the imine and the NHC moieties were synthesized and characterized. Transpalladation of silver carbene complexes with (COD)PdCl2 and (COD)PdMeCl afforded the palladium dichloride and methylpalladium complexes, respectively. Bulky cationic palladium complexes were further obtained by treatment of the methylpalladium complexes with sodium tetrakis(3,5-bis(trifluoromethyl)-phenyl)borate (NaBAF) in CH3CN. Well-defined cationic palladium complexes were confirmed by X-ray crystal diffraction to have trans forms. Palladium dichloride complexes and methylpalladium complexes after activation with MMAO show high activity for norbornene polymerization, whereas cationic palladium complexes can polymerize norbornene alone without any cocatalysts and exhibit a high thermostability. Norbornene polymerization with the cationic palladium catalyst was proven to proceed through a coordination-insertion mechanism by NMR studies. Analysis of oligomers obtained by polymerizing the monomer in the presence of H-2 reveals the existence of a C7 linkage in the polynorbornene (PNB) by sigma-bond metathesis, which may be the reason for the insolublity of polynorbornenes obtained by palladium catalysts.

  DOI：

  10.1021/om400268y