[Ind-C(cyclo-C₅H₁₀)-Ph]TiCl₃ | 1332716-88-7

• 英文名称: [Ind-C(cyclo-C₅H₁₀)-Ph]TiCl₃
• CAS: 1332716-88-7
• 化学式: C₂₁H₂₁Cl₃Ti
• 分子量: 427.637
• InChiKey: GRRXNKHIQQMKFV-UHFFFAOYSA-K

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

• 作为产物：
  描述：

  3-[(1-phenyl)cyclohexyl]-1H-indene 、 四氯化钛 在 正丁基锂 作用下， 以 Petroleum ether 为溶剂， 生成 [Ind-C(cyclo-C₅H₁₀)-Ph]TiCl₃
  参考文献：
  名称：

  离子液体改性介孔二氧化硅负载半夹心钛基催化剂乙烯三聚

  摘要：

  直链 α 烯烃 (LAO) 是通过催化方法通过乙烯低聚在工业上生产的。这种经济高效的分离工艺引起了人们对在多产品商业工艺中选择性低聚乙烯生产 α-烯烃（包括 1-己烯 (1-C6)）的极大兴趣。此外，固定化催化剂的利用至关重要，因为它们可以减少对环境的影响、易于催化剂分离、可回收性和可运输性。此外，固定化催化剂的使用简化了纯化过程，更容易分离纯产物。在本研究中，首先用由BF 4 -和Br -抗衡阴离子组成的离子液体（IL）对介孔二氧化硅（MS）进行修饰，分别制备IL-BF 4 @MS和IL-Br@MS。然后通过在MS、IL-Br@MS和IL-BF 4 @MS表面固定具有不同桥的半夹心催化剂合成了12种催化剂，并通过BET、TGA和SEM-EDX-Mapping分析进行表征。紫外-可见光谱显示合成的配合物具有四面体结构。在乙烯压力8 bar、温度40℃、Al/Ti比1:2000的特定条件下研

  DOI：

  10.1002/aoc.7431
• 作为试剂：
  描述：

  乙烯 在 [Ind-C(cyclo-C₅H₁₀)-Ph]TiCl₃ 作用下， 以 甲苯 为溶剂， 反应 0.5h， 生成 1-己烯
  参考文献：
  名称：

  Highly selective ethylene trimerization catalyzed by half-sandwich indenyl titanium complexes with pendant arene groups and MAO

  摘要：

  A series of half-sandwich indenyl titanium complexes [Ind-(bridge)-Ar]TiCl3 (C1-C9) bearing pendant arene group on indenyl ring have been synthesized and used for the catalytic ethylene trimerization to 1-hexene in the presence of MAO. The molecular structures of complexes C3 [Ind-C(cydo-C5H10)-Ph]TiCl3 and C5 [Ind-C(cyclo-C5H10)-(p-MePh)]TiCl3 have been established by single-crystal X-ray diffraction study. No intramolecular coordination interaction between the arene moiety and the titanium center could be observed in the solid state of these complexes. At 0 degrees C and 0.8 MPa of ethylene pressure, upon activation with MAO, C3 possesses the highest activity of 1968 kg of 1-hexene/(mol-Tih) and the overall selectivity of 95.9% by mass for 1-hexene, and is also more active than the corresponding cyclopentadienyl analog [Cp-C(cyclo-C5H10)-Ph]TiCl3 (C10) under the identical conditions. The substituents of various steric and electronic effects on the pendant arene group and the bridge unit between the indenyl and this arene group exert great influence on the activity and selectivity of these indenyl titanium complexes for ethylene trimerization to 1-hexene. Similar to cyclopentadienyl analogs, upon activation with MAO the resultant indenyl catalytic systems also show great sensitivity to the temperature. With the increase of the reaction temperature, both the activity and selectivity of 1-hexene declined. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2013.03.005

文献信息

• Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
  作者：Sajjad Gharajedaghi、Zahra Mohamadnia、Ebrahim Ahmadi、Mohamadreza Marefat、Gerard Pareras、Sílvia Simon、Albert Poater、Naeimeh Bahri-Laleh

  DOI：10.1016/j.mcat.2021.111636

  日期：2021.6

  8 bar, respectively. During this optimization and under specific reaction conditions, a switching behavior from ethylene trimerization to polymerization was also detected, as an undesired reaction. At the optimized conditions, synthesized catalysts showed the following trend toward both 1-hexene yield and selectivity: C1>C2>C3>C4. Then, to shed light on the possible reaction mechanisms and to confirm

  不同类型的[Ind-C(R)-苯基]TiCl 3催化剂基于含茚基(Ind)配体的悬垂芳烃，带有各种类型的桥(R=环-C 5 H 10 (C1), (CH 3 ) 2 ( C2)、4- t Bu-环-C 5 H 9 (C3)和环-C 6 H 12(C4)) 已被合成，并用于在甲基铝氧烷 (MAO) 作为助催化剂存在下乙烯三聚生成 1-己烯。反应条件首先在 C2 催化剂情况下进行优化，其中在催化剂浓度、温度和乙烯压力为 1.5 时获得了最高的 1-己烯产物×分别为 10 -3 M、40 °C 和 8 bar。在此优化过程中和在特定反应条件下，还检测到从乙烯三聚到聚合的转换行为，这是不希望的反应。在优化条件下，合成的催化剂在 1-己烯产率和选择性方面表现出以下趋势：C1>C2>C3>C4。然后，为了阐明可能的反应机制并确认实验部分获得的活性趋势，采用了密度泛函理论 (DFT) 计算。在这条线上，