[Ti(1-phenyl-2,3,4,5-tetramethylcyclopentadienyl)]4(μ-O)6 | 196940-98-4

• 英文名称: [Ti(1-phenyl-2,3,4,5-tetramethylcyclopentadienyl)]4(μ-O)6
• CAS: 196940-98-4
• 化学式: C₆₀H₆₈O₆Ti₄
• 分子量: 1076.72
• InChiKey: FILLJANFESMZDP-UHFFFAOYSA-N

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：

  (η-5-phenyltetramethylcyclopentadienyl)titanium trichloride 、 水 在 HNEt₂ 作用下， 以 正戊烷 为溶剂， 以22%的产率得到[Ti(1-phenyl-2,3,4,5-tetramethylcyclopentadienyl)]4(μ-O)6
  参考文献：
  名称：

  Preparation and characterization of (C5Me4Ph) TiCl3, the oxochloride complexes [(C5Me4Ph) TiCl2]2(μ-O) and [(C5Me4Ph)TiCl(μ-O)]3 and the oxo-complex[(C5Me4Ph)Ti]4(μ-O)6. The X-ray crystal structures of [(C5Me4Ph)TiCl2]2(μ-O) and [(C5Me4Ph)Ti]4(μ-O)6

  摘要：

  The titanium compound (C5Me4Ph)TiCl3 (1) can be prepared by the reaction of (C5Me4Ph)SiMe3 with TiCl4. Hydrolysis of 1 in the presence of HNEt2 or Ag2O has allowed for the isolation of the oxochloride complexes [(C5Me4Ph)TiCl2](2)(mu-O) (2) and [(C5Me4Ph)TiCl(mu-O)](3) (3), respectively. The NMR spectra of 3 are consistent with a nearly flat Ti3O3 ring having down-up-up or E-Z-Z arrangement of (C5Me4Ph)-ligands around the ring. The X-ray crystal structure of 2 (monoclinic, space group C2/c, a = 19.847(12), b = 9.089(5), c = 20.405(13) Angstrom, beta = 124.06(5)degrees) consists of trans [(C5Me4Ph)TiCl2](2)(mu-O) molecules of C-2 symmetry with nearly linear Ti-O-Ti units (169.3(2)degrees). Reaction of 1 with an excess of H2O/HNEt2 results in the formation of the oxo-complex [(C5Me4Ph)Ti](4)(mu-O)(6) (4). The X-ray crystal structure of 4 (triclinic, space group P (1) over bar, a = 11.861(5), b = 12.706(5), c = 18.218(8) Angstrom, alpha = 87.58(3)degrees, beta = 89.00(3)degrees, gamma = 86.60(3)degrees) reveals that the molecules of 4 have an adamantane-like Ti4O6 cage of nearly T-d symmetry. The NMR spectra and molecular structures of 1, 2, 3 and 4 are discussed. (C) 1997 Elsevier Science S.A.

  DOI：

  10.1016/s0022-328x(97)00327-6