[2-(3,5-(CF3)2-C6H3-NCH)C4H3N]2TiCl2 | 274687-44-4

• 英文名称: [2-(3,5-(CF3)2-C6H3-NCH)C4H3N]2TiCl2
• CAS: 274687-44-4
• 化学式: C₂₆H₁₄Cl₂F₁₂N₄Ti
• 分子量: 729.191
• InChiKey: RSELAVCBAHXAGX-YLTGYWCQSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  2-(3,5-(CF3)2-C6H3-NCH)C4H3NH 、 四氯化钛 在 n-butyl lithium 作用下， 以 乙醚 、 正己烷 、 正庚烷 为溶剂， 以33%的产率得到[2-(3,5-(CF3)2-C6H3-NCH)C4H3N]2TiCl2
  参考文献：
  名称：

  New Titanium Complexes Having Two Pyrrolide−Imine Chelate Ligands:  Syntheses, Structures, and Ethylene Polymerization Behavior

  摘要：

  New titanium complexes 1-4 having two nonsymmetric bidentate pyrrolide-imine chelate ligands, [2-(RNCH)C4H3N](2)TiCl2 (1, R = Ph; 2, R = Et; 3, R = n-hexyl; 4, R = cyclohexyl), are prepared in good yields from the lithium salt of the corresponding ligands and TiCl4. Complex I is suggested by DFT calculations to adopt a distorted-octahedral structure in which the two pyrrolide-N atoms are situated in trans positions, while the two imine-N atoms and the two Cl atoms are located cis to one another. The spatial disposition elucidated by X-ray crystallographic analysis of complex 1 is consistent with the preferred structure predicted by DFT calculations. The molecular structures of complexes 2 and 4 established by X-ray analyses are very similar to that of complex 1. DFT calculations suggest that an active species derived from complex 1, for ethylene polymerization, possesses cis-located active sites trans to the imine-N atoms. These complexes were investigated as ethylene polymerization catalysts. Using methylalumoxane (MAO) as a cocatalyst, these complexes display very high activities and produce high-molecular-weight polyethylenes. Among them, complex 4 exhibits the highest activity (14 100 kg of polymer/((mol of Ti) h) comparable to that of Cp2TiCl2 with a very high molecular weight (M-v) value of 2 601 000. Alternatively, using Ph3CB(C6F5)(4)/i-Bu3Al as a cocatalyst, these complexes produce ultrahigh-molecular-weight polyethylenes (M-v > 4 000 000) with high activities (1500-2000 kg of polymer/((mol of Ti)/h).

  DOI：

  10.1021/om010468q