[Zr{κ²N,N′-(N-t-Bu)(NEt)CNMe₂}₂{κ²C,N-(2,6-Me₂C₆H₃)N=C(CH₂Ph)}₂] | 1415034-89-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [Zr{κ²N,N′-(N-t-Bu)(NEt)CNMe₂}₂{κ²C,N-(2,6-Me₂C₆H₃)N=C(CH₂Ph)}₂]
• CAS: 1415034-89-7
• 化学式: C₅₀H₇₂N₈Zr
• 分子量: 876.399
• InChiKey: BLUPQBQDJCSMGP-UHFFFAOYSA-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：

  2,6-二甲基苯基异腈 、 [Zr{κ²N,N′-(N-t-Bu)(NEt)CNMe₂}₂{κ²C,N-(2,6-Me₂C₆H₃)N=C(CH₂Ph)}₂] 以 甲苯 为溶剂， 生成 [Zr{κ²N,N′-(N-t-Bu)(NEt)CNMe₂}₂{κ²N,N′-N(2,6-Me₂C₆H₃)(CH₂Ph)C=C(CH₂Ph)N(2,6-Me₂C₆H₃)}]
  参考文献：
  名称：

  Migratory Insertion Reactions in Asymmetrical Guanidinate-Supported Zirconium Complexes

  摘要：

  The new diguanidinate-supported dibenzylzirconium complexes [Zr{kappa N-2,N'-(N-i-Pr)(NAr)CNH(i-Pr)}(2)(CH2Ph)(2)] (Ar = 4-t-BuC6H4 (1), 4-BrC6H4 (2)) and [Zr{kappa N-2,N'-(NEt)(N-t-Bu)CNMe2}(2)(CH2Ph)(2)] (3) have been prepared. Complexes 1 and 2 were synthesized by protonolysis of [Zr(CH2Ph)(4)] with the guanidine derivatives and complex 3 by treating [Zr{kappa N-2,N'-(NEt)(N-t-Bu)CNMe2}(2)Cl-2] (4) with MgCl(CH2Ph). The treatment of 1-3 with 2,6-dimethylphenyl isocyanide (XyNC) results in migratory insertion and formation of the terminal imido species [Zr{kappa N-2,N'-(N-i-Pr)(N(Ar))CNH(i-Pr)}(2){N(2,6-Me2C6H3)}] (Ar = 4-t-BuC6H4 (7), 4-BrC6H4 (8)) with 1 and 2, respectively, whereas the analogous reaction with 3 leads to the enediamido complex [Zr{kappa N-2,N'-(NEt)(N-tBu)CNMe2)}(2){N(2,6-Me2C6H3)(CH2Ph)C=C(CH2Ph)N(2,6-Me2C6H3)}] (9). All the intermediate imincacyl complexes have been characterized, and the molecular structures of 2, 4, and 9 have been determined by single-crystal X-ray diffraction.

  DOI：

  10.1021/om300942p
• 作为产物：
  描述：

  2,6-二甲基苯基异腈 、 [Zr{κ²N,N′-(N-t-Bu)(NEt)CNMe₂}₂(CH₂Ph)₂] 以 甲苯 为溶剂， 反应 16.0h， 以95%的产率得到[Zr{κ²N,N′-(N-t-Bu)(NEt)CNMe₂}₂{κ²C,N-(2,6-Me₂C₆H₃)N=C(CH₂Ph)}₂]
  参考文献：
  名称：

  Migratory Insertion Reactions in Asymmetrical Guanidinate-Supported Zirconium Complexes

  摘要：

  The new diguanidinate-supported dibenzylzirconium complexes [Zr{kappa N-2,N'-(N-i-Pr)(NAr)CNH(i-Pr)}(2)(CH2Ph)(2)] (Ar = 4-t-BuC6H4 (1), 4-BrC6H4 (2)) and [Zr{kappa N-2,N'-(NEt)(N-t-Bu)CNMe2}(2)(CH2Ph)(2)] (3) have been prepared. Complexes 1 and 2 were synthesized by protonolysis of [Zr(CH2Ph)(4)] with the guanidine derivatives and complex 3 by treating [Zr{kappa N-2,N'-(NEt)(N-t-Bu)CNMe2}(2)Cl-2] (4) with MgCl(CH2Ph). The treatment of 1-3 with 2,6-dimethylphenyl isocyanide (XyNC) results in migratory insertion and formation of the terminal imido species [Zr{kappa N-2,N'-(N-i-Pr)(N(Ar))CNH(i-Pr)}(2){N(2,6-Me2C6H3)}] (Ar = 4-t-BuC6H4 (7), 4-BrC6H4 (8)) with 1 and 2, respectively, whereas the analogous reaction with 3 leads to the enediamido complex [Zr{kappa N-2,N'-(NEt)(N-tBu)CNMe2)}(2){N(2,6-Me2C6H3)(CH2Ph)C=C(CH2Ph)N(2,6-Me2C6H3)}] (9). All the intermediate imincacyl complexes have been characterized, and the molecular structures of 2, 4, and 9 have been determined by single-crystal X-ray diffraction.

  DOI：

  10.1021/om300942p