| 897037-07-9

• CAS: 897037-07-9
• 化学式: C₁₇H₁₄Cl₂OTi
• 分子量: 353.084
• InChiKey: NHDQLOZIXCTRQY-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：

  三氯一茂钛 、 三甲基-(2-苯基苯氧基)硅烷 以 苯 为溶剂， 以80%的产率得到
  参考文献：
  名称：

  Steric influences in cyclopentadienyl-monophenoxide complexes of titanium(iv) arising from ortho-substitution of the phenoxide ligand

  摘要：

  Reaction of [CpTiCl3] with 1 equiv. of Me3SiOC6H4CMe3-4 in benzene or themalisation with an excess of neat Me3SiOC6H4CMe3-4 gives good yields of crystalline [CpTiCl2(OC6H4CMe3-4)] (1) for which an X-ray crystal structure determination shows a distorted tetrahedral geometry. Reaction of [CpTiCl3] and Me3SiOC6H3CMe3-2-Me-4 via the benzene solvent method or the direct thermalisation gives rise to crystalline [CpTiCl2(OC6H3CMe3-2-Me-4)] (2) for which an X-ray crystal structure determination shows a distorted tetrahedral geometry little changed from complex 1 but with the phenoxide ligand ring rotated so that two of the tert-butyl group methyls straddle one chloro ligand. Refluxing [CpTiCl3] and Me3SiOC6H4Ph-4 in toluene gave crystalline [CpTiCl2(OC6H4Ph-2)] (3) which X-ray crystallography shows has a distorted tetrahedral geometry little changed from 1 or 2. The phenoxide ligand ring is rotated less in I than in 2 or 3 with the 2-phenyl substituent sited between the chloro and Cp ligands. The complexes differ only in the interplanar angle between the Cp and phenoxide ligand phenyl rings [6.4(1)degrees for 1, 29.4(1)degrees for 2 and 22.2(1)degrees for 3]. DFT calculations carried out on 2 are in good agreement with the X-ray crystal structure. A relaxed PES scan shows that the tert-butyl group in the complex cannot freely rotate past the adjacent chloro ligand and is essentially locked in close proximity to it. There is a shallow minimum (2 kJ/mol within a range of 60 degrees) for the Ti-O-C-C dihedral angle indicating there is sufficient torsional motion within the molecule to accommodate the tert-butyl group in the observed position. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.11.016