| 952209-15-3

• CAS: 952209-15-3
• 化学式: C₁₅H₁₃F₃O₂Se₂Ti
• 分子量: 488.062
• InChiKey: ICEVCIILBRCTOT-GDNGEXCGSA-L

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：

  titanocene pentaselenide 、 4,4,4-三氟巴豆酸甲酯 以 甲苯 为溶剂， 以50%的产率得到
  参考文献：
  名称：

  Structural flexibility of titanocene diselenolene complexes: Combined structural and VT NMR investigations

  摘要：

  A comparative investigation on five different Cp2Ti(diselenolene) complexes, i.e. Cp2Ti(Se(2)C(2)Z(2)) (Z=-CO2Me), Cp2Ti(Se(2)C(2)Z(CF3), CP2Ti(bds) (bds = 1,2-benzene-diselenato), CP2Ti(dsit) (dsit = 1,3-dithiole-2-thione-4,5-diselenato) and CP2Ti(ddds) (ddds = 5,6-dihydro- 1,4-dithiine-2,3-diselenato) is performed based on structural and variable-temperature NMR data. Preparation Of Cp2Ti[Se(2)C(2)Z(CF3)] involves the reaction of CP2TiSe5 with an excess of methyl-4,4,4-trifluorotetrolate while CP2Ti(bds) is obtained from the bds(2-) diselenolate and Cp2TiCl2. Their X-ray crystal structures have been determined, showing that Cp2Ti(bds) is not isostructural with the sulfur analog Cp2Ti(bdt). Similarly the structures Of Cp2Ti(dsit) and Cp2Ti(Se(2)C(2)Z(2)) were also determined from single crystal X-ray diffraction. All complexes exhibit a strong folding of the metallacycle along the Se center dot center dot center dot Se hinge, ranking from 47.8 degrees in Cp2Ti (Se(2)C(2)Z(2)) to 52.3 degrees in CP2Ti(ddds). VT NMR investigations on CP2Ti[Se(2)C(2)Z(CF3)] and Cp2Ti(ddds), complementing earlier results on the other complexes, show that the largest activation energies and associated folding angles are observed with the most electron rich diselenolenes (ddds, bds), a behavior closely related to that observed earlier in dithiolene complexes. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2007.06.040