| 1419184-36-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 1419184-36-3
• 化学式: C₂₆H₃₀FNO
• 分子量: 391.529
• InChiKey: NXPPCHRAJLILOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.16
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  22.12
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 吡啶盐酸盐 作用下， 以 melt 为溶剂， 反应 12.0h， 以56%的产率得到2,4-Ditert-butyl-6-[6-(2-fluorophenyl)pyridin-2-yl]phenol
  参考文献：
  名称：

  Olefin Polymerization Behavior of Titanium(IV) Pyridine-2-phenolate-6-(σ-aryl) Catalysts: Impact of “py-Adjacent” and Phenolate Substituents

  摘要：

  A series of Ti(IV) post-metallocene bis(benzyl) precatalysts supported by tridentate pyridine-2-phenolate-6-(sigma-aryl) [O,N,C] ligands, featuring various substituents on the sigma-aryl (directly adjacent to the pyridine ring: fluoro, trifluoromethyl, benzo [C4H4]) and phenolate groups (tert-butyl, trifluoromethyl, cumyl, 1,1-diphenylethyl), have been prepared. Multinuclear (including H-1, C-13, and F-19) NMR characterizations of the complexes have been performed. The principal purpose of this study was to investigate the impact of these substituents upon ethylene polymerization reactivity and polymer properties. The cumyl-phenolate sigma-naphthyl Ti precatalyst, in conjunction with [Ph3C][B(C6F5)(4)], displays good activity and produces polyethylene with exceptionally high (M-n = 4 x 10(6)) and an M-w/M-n value (2.5) approaching single-site character at 50 degrees C, but multisite behavior is apparent for other catalysts. DFT calculations have been performed to probe the polymerization behavior and the role of the py-adjacent substituent. These studies revealed the possibility of two distinct polymerization reactions, namely conventional and ethylene-assimilated (comprising initial ethylene insertion into the Ti-C(sigma-aryl) bond) chain propagation, and found that the latter is kinetically preferred. Furthermore, the viability of another kinetically competitive pathway, namely the isomerization of the ethylene-assimilated [Ti-CH2CH2-aryl] species via beta-H elimination and 2,1-reinsertion, was also indicated.

  DOI：

  10.1021/om300832q
• 作为产物：
  描述：

  2'-氟苯乙酮 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 68.0h， 生成
  参考文献：
  名称：

  Olefin Polymerization Behavior of Titanium(IV) Pyridine-2-phenolate-6-(σ-aryl) Catalysts: Impact of “py-Adjacent” and Phenolate Substituents

  摘要：

  A series of Ti(IV) post-metallocene bis(benzyl) precatalysts supported by tridentate pyridine-2-phenolate-6-(sigma-aryl) [O,N,C] ligands, featuring various substituents on the sigma-aryl (directly adjacent to the pyridine ring: fluoro, trifluoromethyl, benzo [C4H4]) and phenolate groups (tert-butyl, trifluoromethyl, cumyl, 1,1-diphenylethyl), have been prepared. Multinuclear (including H-1, C-13, and F-19) NMR characterizations of the complexes have been performed. The principal purpose of this study was to investigate the impact of these substituents upon ethylene polymerization reactivity and polymer properties. The cumyl-phenolate sigma-naphthyl Ti precatalyst, in conjunction with [Ph3C][B(C6F5)(4)], displays good activity and produces polyethylene with exceptionally high (M-n = 4 x 10(6)) and an M-w/M-n value (2.5) approaching single-site character at 50 degrees C, but multisite behavior is apparent for other catalysts. DFT calculations have been performed to probe the polymerization behavior and the role of the py-adjacent substituent. These studies revealed the possibility of two distinct polymerization reactions, namely conventional and ethylene-assimilated (comprising initial ethylene insertion into the Ti-C(sigma-aryl) bond) chain propagation, and found that the latter is kinetically preferred. Furthermore, the viability of another kinetically competitive pathway, namely the isomerization of the ethylene-assimilated [Ti-CH2CH2-aryl] species via beta-H elimination and 2,1-reinsertion, was also indicated.

  DOI：

  10.1021/om300832q