[Ti(O-2,6-ⁱPr₂C₆H₃)(tris(2-hydroxy-3,5-dimethylbenzyl)amine(-3H))] | 440094-07-5

• 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: [Ti(O-2,6-ⁱPr₂C₆H₃)(tris(2-hydroxy-3,5-dimethylbenzyl)amine(-3H))]
• 英文别名: (tris(2-oxy-3,5-dimethylbenzyl)amine)Ti(O-2,6-di-i-PrC6H3)；2-[[Bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;2,6-di(propan-2-yl)phenolate;titanium(4+)；2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;2,6-di(propan-2-yl)phenolate;titanium(4+)
• CAS: 440094-07-5
• 化学式: C₃₉H₄₇NO₄Ti
• 分子量: 641.686
• InChiKey: ICZNFWVWPRGLIK-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  6.96
• 重原子数：
  45
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  95.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [Ti(O-2,6-ⁱPr₂C₆H₃)(tris(2-hydroxy-3,5-dimethylbenzyl)amine(-3H))] 、 三甲基铝 以 正己烷 、 甲苯 为溶剂， 反应 2.0h， 以76.1%的产率得到[TiMe(O-2,6-ⁱPr₂C₆H₃)(tris(2-hydroxy-3,5-dimethylbenzyl)amine(-3H))(AlMe₂)]
  参考文献：
  名称：

  Effect of Terminal Aryloxo Ligands in Ethylene Polymerization Using Titanatranes of the Type, [Ti(OAr){(O-2,4-R₂C₆H₂)-6-CH₂}₃N]: Synthesis and Structural Analysis of the Heterobimetallic Complexes of Titanatranes with AlMe₃

  摘要：

  Effects of aryloxo terminal ligands and AlMe3 in ethylene polymerization using a series of Ti(OAr)[{(O-2,4-R2C6H2)-6-CH2}(3)N] [R = Me (1), Bu-t (2); Ar = 2,6-Me2C6H3 (a), 2,6-(Pr2C6H3)-Pr-i (b), 2,6-Ph2C6H3 (c), 2,6-F2C6H3 (d), C6F5 (e)] (1a-1e, 2d,2e) in the presence of methylaluminoxane (MAO) have been explored. Reactions of 1b,1d,1e, which showed an increase in the activity upon addition of a small amount of AlMe3, with 1.0 equiv of AlMe3 afforded heterobimetallic Ti-Al complexes, TiMe(O-2,6-(Pr2C6H3)-Pr-i) [(O-2,4-Me2C6H2-6-CH2)(mu(2)-O-2,4-Me2C6H2-6-CH2)(Me2Al-mu(2)-O-2,4-Me2C6H2-6-CH2)N] (3b) and [TiMe{(O-2,4-Me2C6H2-6-CH2)(2)(mu(2)-O-2,4-Me2C6H2-6-CH2)N}][Me2Al(mu(2)-OAr)] [Ar = 2,6-F2C6H3 (3d), C6F5 (3e)], in moderate yields, and their structures were determined by X-ray crystallography. In contrast, the similar reaction of la (which showed a decrease in the activity upon addition of AlMe3) yielded [Al(mu(2)-O-2,6-C6H3)Me-2](2) and TiMe[{(O-2,4-Me2C6H2)-6-CH2}(3)N] as isolated forms: [Al(mu(2)-OC6F5)Me-2](2) was isolated from the mixture in the reactions of 1c,2d,2e. The isolated heterobimetallic complexes (3b,3d,3e) exhibited high catalytic activities for ethylene polymerization in the presence of MAO, suggesting that these bimetallic species play a role in this catalysis.

  DOI：

  10.1021/om3008635
• 作为产物：
  描述：

  丙泊酚 以 甲苯 为溶剂， 生成 [Ti(O-2,6-ⁱPr₂C₆H₃)(tris(2-hydroxy-3,5-dimethylbenzyl)amine(-3H))]
  参考文献：
  名称：

  Effect of Terminal Aryloxo Ligands in Ethylene Polymerization Using Titanatranes of the Type, [Ti(OAr){(O-2,4-R₂C₆H₂)-6-CH₂}₃N]: Synthesis and Structural Analysis of the Heterobimetallic Complexes of Titanatranes with AlMe₃

  摘要：

  Effects of aryloxo terminal ligands and AlMe3 in ethylene polymerization using a series of Ti(OAr)[{(O-2,4-R2C6H2)-6-CH2}(3)N] [R = Me (1), Bu-t (2); Ar = 2,6-Me2C6H3 (a), 2,6-(Pr2C6H3)-Pr-i (b), 2,6-Ph2C6H3 (c), 2,6-F2C6H3 (d), C6F5 (e)] (1a-1e, 2d,2e) in the presence of methylaluminoxane (MAO) have been explored. Reactions of 1b,1d,1e, which showed an increase in the activity upon addition of a small amount of AlMe3, with 1.0 equiv of AlMe3 afforded heterobimetallic Ti-Al complexes, TiMe(O-2,6-(Pr2C6H3)-Pr-i) [(O-2,4-Me2C6H2-6-CH2)(mu(2)-O-2,4-Me2C6H2-6-CH2)(Me2Al-mu(2)-O-2,4-Me2C6H2-6-CH2)N] (3b) and [TiMe{(O-2,4-Me2C6H2-6-CH2)(2)(mu(2)-O-2,4-Me2C6H2-6-CH2)N}][Me2Al(mu(2)-OAr)] [Ar = 2,6-F2C6H3 (3d), C6F5 (3e)], in moderate yields, and their structures were determined by X-ray crystallography. In contrast, the similar reaction of la (which showed a decrease in the activity upon addition of AlMe3) yielded [Al(mu(2)-O-2,6-C6H3)Me-2](2) and TiMe[{(O-2,4-Me2C6H2)-6-CH2}(3)N] as isolated forms: [Al(mu(2)-OC6F5)Me-2](2) was isolated from the mixture in the reactions of 1c,2d,2e. The isolated heterobimetallic complexes (3b,3d,3e) exhibited high catalytic activities for ethylene polymerization in the presence of MAO, suggesting that these bimetallic species play a role in this catalysis.

  DOI：

  10.1021/om3008635

文献信息

• Effect of Terminal Aryloxo Ligands in Ethylene Polymerization Using Titanatranes of the Type, [Ti(OAr){(O-2,4-R₂C₆H₂)-6-CH₂}₃N]: Synthesis and Structural Analysis of the Heterobimetallic Complexes of Titanatranes with AlMe₃
  作者：Yuki Takii、Prabhuodeyara M. Gurubasavaraj、Shohei Katao、Kotohiro Nomura

  DOI：10.1021/om3008635

  日期：2012.12.10

  Effects of aryloxo terminal ligands and AlMe3 in ethylene polymerization using a series of Ti(OAr)[(O-2,4-R2C6H2)-6-CH2}(3)N] [R = Me (1), Bu-t (2); Ar = 2,6-Me2C6H3 (a), 2,6-(Pr2C6H3)-Pr-i (b), 2,6-Ph2C6H3 (c), 2,6-F2C6H3 (d), C6F5 (e)] (1a-1e, 2d,2e) in the presence of methylaluminoxane (MAO) have been explored. Reactions of 1b,1d,1e, which showed an increase in the activity upon addition of a small amount of AlMe3, with 1.0 equiv of AlMe3 afforded heterobimetallic Ti-Al complexes, TiMe(O-2,6-(Pr2C6H3)-Pr-i) [(O-2,4-Me2C6H2-6-CH2)(mu(2)-O-2,4-Me2C6H2-6-CH2)(Me2Al-mu(2)-O-2,4-Me2C6H2-6-CH2)N] (3b) and [TiMe(O-2,4-Me2C6H2-6-CH2)(2)(mu(2)-O-2,4-Me2C6H2-6-CH2)N}][Me2Al(mu(2)-OAr)] [Ar = 2,6-F2C6H3 (3d), C6F5 (3e)], in moderate yields, and their structures were determined by X-ray crystallography. In contrast, the similar reaction of la (which showed a decrease in the activity upon addition of AlMe3) yielded [Al(mu(2)-O-2,6-C6H3)Me-2](2) and TiMe[(O-2,4-Me2C6H2)-6-CH2}(3)N] as isolated forms: [Al(mu(2)-OC6F5)Me-2](2) was isolated from the mixture in the reactions of 1c,2d,2e. The isolated heterobimetallic complexes (3b,3d,3e) exhibited high catalytic activities for ethylene polymerization in the presence of MAO, suggesting that these bimetallic species play a role in this catalysis.