Ti(η(5)-C5Me4-p-C6H4F)2Cl2 | 238421-85-7

• 英文名称: Ti(η(5)-C5Me4-p-C6H4F)2Cl2
• 英文别名: (C5Me4(p-fluorophenyl))TiCl2
• CAS: 238421-85-7
• 化学式: C₃₀H₃₂Cl₂F₂Ti
• 分子量: 549.367
• InChiKey: OIEPTVTXBPFSEO-UHFFFAOYSA-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

• 作为反应物：
  描述：

  Ti(η(5)-C5Me4-p-C6H4F)2Cl2 、 二(三甲基甲硅烷基)乙炔 在 Mg 作用下， 以 四氢呋喃 为溶剂， 以86%的产率得到Ti(η(5)-C5Me4-p-C6H4F)2(η(2)-bis(trimethylsilyl)ethyne)
  参考文献：
  名称：

  Syntheses and structures of doubly tucked-in titanocene complexes with tetramethyl(aryl)cyclopentadienyl ligands

  摘要：

  Titanocene-bis(trimethylsilyl)ethyne complexes [Ti(eta (5)-C5Me4R)(2)(eta (2)-Me3SiC equivalent to CSiMe3)], where R = benzyl (Bz, 1a), phenyl (Ph 1b) and p-fluorophenyl (FPh, 1c), thermolyse at 150-160 degreesC to give products of double C-H activation [Ti(eta (5)-C(5)Me(4)Bz){eta (3):eta (4)-C5Me3(CH2)(CHPh)}] (2a), [Ti(eta (5)-C(5)Me(2)Bz){eta (3):eta (4)-C(5)Me(2)Bz(CH2)(2)}] (2a'), [Ti(eta (5)-C5Me4Ph){eta (3):eta (4)-C5Me2Ph(CH2)(2)}] (2b), and [Ti(eta (5)-C5Me4FPh){eta (3):eta (4)-C5Me2FPh(CH2)(2)}] (2c). In the presence of 2,2,7,7-tetramethylocta-3,5-diyne (TMOD) the thermolysis affords analogous doubly tucked-in compounds bearing one eta (3):eta (4)-allyldiene and one eta (5)-C5Me4R ligand having TMOD attached by its C-3 and C-6 carbon atoms to the vicinal methylene groups adjacent to the substituent R (R = Bz (3a), Ph (3b), and FPh (3c)). Compound 3a is smoothly converted into air-stable titanocene dichloride [TiCl2{eta (5)-C(5)Me(2)Bz(CH2CH(t-Bu)CH=CHCH(t-Bu)CH2)}(eta (5)-C(5)Me(4)Bz)] (4a) by a reaction with hydrogen chloride. Yields in both series of doubly tucked-in complexes decrease in the order of substituents: Bz >> Ph > FPh. Crystal structures of 1c, 2a, 2b and 3b have been determined. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00784-1