2,4-Ditert-butyl-6-[[tert-butyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]phenolate;2,4-ditert-butyl-6-(propan-2-yloxymethyl)phenolate;hafnium(4+);propan-2-olate | 1443302-65-5

• 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: 2,4-Ditert-butyl-6-[[tert-butyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]phenolate;2,4-ditert-butyl-6-(propan-2-yloxymethyl)phenolate;hafnium(4+);propan-2-olate
• CAS: 1443302-65-5
• 化学式: C₅₅H₈₉HfNO₅
• 分子量: 1022.81
• InChiKey: VUELAEIUYWYPEG-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  11.86
• 重原子数：
  62
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  tetra(isopropoxy)hafnium isopropanol 、 2,4-Ditert-butyl-6-[[tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]phenol 以 甲苯 为溶剂， 反应 16.0h， 以48%的产率得到2,4-Ditert-butyl-6-[[tert-butyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]phenolate;2,4-ditert-butyl-6-(propan-2-yloxymethyl)phenolate;hafnium(4+);propan-2-olate
  参考文献：
  名称：

  Zirconium and Hafnium Complexes Containing N-Alkyl-Substituted Amine Biphenolate Ligands: Unexpected Ligand Degradation and Divergent Complex Constitutions Governed by N-Alkyls

  摘要：

  The reactivity and thermal stability of zirconium and hafnium complexes containing the N-alkyl-substituted amine biphenolate ligands of the type [RN(CH2-2-O-3,5-C6H2(tBu)(2))(2)](2-) ([R-ONO](2-); R = tBu (1a), iPr (1b), or nPr (1c)) were investigated. The reactions of either [1a]M(OiPr)(2) (M = Zr or Hf) with equimolar H-2[1a] or M(OiPr)(4)(HOiPr) (M = Zr or Hf) with 2 equiv of H-2[1a] at 25 degrees C in diethyl ether or 80 degrees C in toluene afford moderate yields of colorless crystals of M[1a](OiPr)-(iPrOCH(2)-2-O-3,5-C6H2(tBu)(2)) (M = Zr (4a) or Hf (5a)). Controlled experiments revealed that the Production of 4a and 5a proceeds via unexpected thermal degradation of H-2[1a] that produces a highly reactive, transient ortho-quinone methide intermediate. Similar reactions employing H-2[1b] and H-2[1c], however, led to the formation of homoleptic bis-ligand complexes Zr[1b](2) (8b) and M[1c](2) (M = Zr (8c) or Hf (9c)) as colorless crystals. Decisive factors governing these divergent reaction pathways and complex constitutions are discussed. The X-ray structures of 4a, 5a, 8b, 8c, and 9c are presented.

  DOI：

  10.1021/ic400891b