[N-[1,1-dimethyl-2-(ethylimino-κN)propyl]-2,6-bis(1-methylethyl)benzenaminato-κN]tri(methyl-d3)hafnium | 1262405-07-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [N-[1,1-dimethyl-2-(ethylimino-κN)propyl]-2,6-bis(1-methylethyl)benzenaminato-κN]tri(methyl-d3)hafnium
• CAS: 1262405-07-1
• 化学式: C₂₂H₄₀HfN₂
• 分子量: 519.992
• InChiKey: BOANTJFWKGOERP-ZASBOGTNSA-N

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：

  [N-[1,1-dimethyl-2-(ethylimino-κN)propyl]-2,6-bis(1-methylethyl)benzenaminato-κN]tri(methyl-d3)hafnium 以 氘代甲苯 为溶剂， 生成 (N-(1,2-dimethyl-2-(ethylamino-κN)propylidene)-2,6-bis(1-methylethyl)benzenaminato-κN)tri(methyl-d3)hafnium
  参考文献：
  名称：

  Imino-Amido Hf and Zr Complexes: Synthesis, Isomerization, and Olefin Polymerization

  摘要：

  New hafnium and zirconium imino-amido complexes containing trimethylethylidene bridging groups are reported. Investigation into the thermal stability of these complexes revealed that they undergo facile rearrangement of the ligand backbone at 80 degrees C to produce isomeric imino-amido complexes. Mechanistic experiments and DFT calculations indicate that this isomerization reaction proceeds via a direct 1,2-methyl shift rather than a multistep mechanism involving the metal center. The initial imino-amido complexes (pre isomerization) exhibit high ethylene/l-octene copolymerization activities and generate polymers with very high molecular weights and relatively low comonomer contents. On the other hand, the isomerized complexes display significantly lower polymerization activities and give polymers with lower molecular weights and broad molecular weight distributions, indicative of multisite behavior.

  DOI：

  10.1021/om1008742
• 作为产物：
  描述：

  [N-[1,1-dimethyl-2-(ethylimino-κN)propyl]-2,6-bis(1-methylethyl)benzenaminato-κN]triiodohafnium 、 (Methyl-d3)magnesium iodide 以 四氢呋喃 、 乙醚 为溶剂， 以44.4%的产率得到[N-[1,1-dimethyl-2-(ethylimino-κN)propyl]-2,6-bis(1-methylethyl)benzenaminato-κN]tri(methyl-d3)hafnium
  参考文献：
  名称：

  Imino-Amido Hf and Zr Complexes: Synthesis, Isomerization, and Olefin Polymerization

  摘要：

  New hafnium and zirconium imino-amido complexes containing trimethylethylidene bridging groups are reported. Investigation into the thermal stability of these complexes revealed that they undergo facile rearrangement of the ligand backbone at 80 degrees C to produce isomeric imino-amido complexes. Mechanistic experiments and DFT calculations indicate that this isomerization reaction proceeds via a direct 1,2-methyl shift rather than a multistep mechanism involving the metal center. The initial imino-amido complexes (pre isomerization) exhibit high ethylene/l-octene copolymerization activities and generate polymers with very high molecular weights and relatively low comonomer contents. On the other hand, the isomerized complexes display significantly lower polymerization activities and give polymers with lower molecular weights and broad molecular weight distributions, indicative of multisite behavior.

  DOI：

  10.1021/om1008742