[(Ti(η5-cyclopentadienyl))2(μ-Cl)(μ-((η5-C5Me4SiMeO)2(μ-O)))]B(C6F5)4 | 1207505-42-7

• 英文名称: [(Ti(η5-cyclopentadienyl))2(μ-Cl)(μ-((η5-C5Me4SiMeO)2(μ-O)))]B(C6F5)4
• CAS: 1207505-42-7
• 化学式: C₂₄BF₂₀*C₃₀H₄₀ClO₃Si₂Ti₂
• 分子量: 1315.07
• InChiKey: DRKGAUSUZSOUOK-PHINBEBBSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate 、 [(Ti(η5-cyclopentadienyl)Cl)2(μ-((η5-C5Me4SiMeO)2(μ-O)))] 以 甲苯 为溶剂， 以85%的产率得到[(Ti(η5-cyclopentadienyl))2(μ-Cl)(μ-((η5-C5Me4SiMeO)2(μ-O)))]B(C6F5)4
  参考文献：
  名称：

  Dinuclear Dicyclopentadienyl Titanium Complexes with Bridging Cyclopentadienylsiloxo Ligands

  摘要：

  Addition of 1 equiv of TlCp to compound [(TiCl2)(2)(mu-{(eta(5)-C5Me4SiMeO)(2)(mu-O)})] (A) at 80 degrees C gave it mixture with different molar ratios of the two possible isomers of [(TiClCp)(TiCl2)(mu-{(eta(5)- C5Me4SiMeO)(2)(mu-O)})] (1). Reaction of compound A with 2 equiv of TlCp at 80 degrees C afforded [(TiClCP)(2)(mu-{(eta(5)-C5Me4SiMeO)(2)(mu-O)})] (2as) as the unique reaction product. Each Cp ligand of 2as is located in different positions anti and syn with respect to the Si-O-Si bridge. However, a mixture of two isomers of [(TiClCp)(2)(mu-{(eta(5)-C5Me4SiMeO)(2)(mu-O)})], 2as ( > 95% by NMR) and 2aa ( <5% by NMR), wits obtained when the reaction was carried out at 60 degrees C; the two Cp ligands of 2aa were located at anti positions. Alkylation of isomer 2as with LiMe gave it mixture of the three possible isomers [(TiMeCp)(2)(mu-{(eta(5)-C5Me4SiMeO)(2)(mu-O)})] (3as, 3aa, 3ss). The proportion of each was dependent on the reaction temperature. Isomer 2as reacted with Lewis acids E(C6F5)(3) (E = B, Al) and with Li[B(C6F5)(4)] to give the chloro-bridged dititanium compounds [(TiCp)(2)(mu-{(eta(5)-C5Me4SiMeO)(2)- (mu-O)})(mu-Cl)][Q] (Q = ClB(C6F5)(3), 4B; ClAl(C6F5)(3), 4Al; Q = B(C6F5)(4), 4C) as the unique reaction products. Addition of [Ph3C][B(C6F5)(4)] to the mixture of isomers in 3 gave a mixture of complexes [(TiCpMe)(TiCp)(mu-{(eta(5)-C5Me4SiMeO)(2)(mu-O)})][Q] (5aC and 5sC; Q = B(C6F5)(4)). With the remaining methyl ligand located at anti or syn positions depending on the methyl group being abstracted. DFT studies were carried out to determine the stability of the isomers of 2 and 3. to determine which chlorine atom in compound 2as was more easily eliminated,and also to clarify the transformation of isomer 2as into the mixture of isomers 3as. 3aa, and 3ss during the alkylation reaction.

  DOI：

  10.1021/om900938m