titanocene(trifluorobenzoylacetone(1-))ClO4 | 1151809-37-8

• 英文名称: titanocene(trifluorobenzoylacetone(1-))ClO4
• CAS: 1151809-37-8
• 化学式: C₂₀H₁₆F₃O₂Ti*ClO₄
• 分子量: 492.672
• InChiKey: MBNZRJBCBQTIKG-UHFFFAOYSA-M

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：

  二氯二茂钛 、 苯甲酰三氟丙酮 、 silver perchlorate 在 H₂O 作用下， 以 四氢呋喃 为溶剂， 以51%的产率得到titanocene(trifluorobenzoylacetone(1-))ClO4
  参考文献：
  名称：

  Syntheses, crystal structure and theoretical modelling of tetrahedral mono-β-diketonato titanocenyl complexes

  摘要：

  A comparative investigation on three novel bis(cyclopentadienyl) mono(beta-diketonato) titanium(IV) Complexes, [Cp2TiIV((RCOCHCOR2)-C-1)](+),ClO4- (Cp = eta(5)-C5H5), i.e. [Cp2Ti(tfba)](+), [Cp2Ti(tfth)](+) and [Cp2Ti(tfba)](+) where tfba = CF3COCHCOC6H5-, tfth = CF3COCHCOC4H3S- and tffu = CF3COCHCOC4H3O-, has been performed based on structural data and DFT calculations. The preparation of [Cp2TiIV(beta-diketonato)]+ClO4- involves the reaction of Cp2TiCl2 with AgClO4 and the respective beta-diketones. The crystal structures show that the structures are isomorphous. All the complexes exhibit pi-stacking between one Cp ring and the aromatic R-group ring, i.e. the C6H5, C4H3S and C4H3O fragments, respectively. The DIFT calculations show that the formal 16-electron count of these do titanium(IV) complexes is increased via Ti <-- O pi bonding. The bonding mode in the [Cp2Ti(beta-diketonato)](+) complexes is different from that in Cp2Ti(OR)(2) and Cp2Ti(dioxolene) complexes. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.12.060

文献信息

• Electrochemical and density functional theory study of bis(cyclopentadienyl) mono(β-diketonato) titanium(IV) cationic complexes
  作者：Annemarie Kuhn、Jeanet Conradie

  DOI：10.1016/j.electacta.2010.08.086

  日期：2010.12

  The electrochemical behaviour of fluorinated bis(cyclopentadienyl) mono(β-diketonato) titanium(IV) complexes, of general formula [Cp2Ti(R′COCHCOR)]+ClO4− with Cp = cyclopentadienyl and R′, R = CF3, C4H3S; CF3, C4H3O; CF3, Ph (C6H5); CF3, CH3; CH3, CH3; Ph, Ph and Ph, CH3 is described. Both metal and ligand based redox processes are observed. The chemically and electrochemically reversible TiIV/TiIII

  氟化双（环戊二烯基）单（β-二酮盐）钛（IV）配合物，通式[Cp的的电化学行为2的Ti（R'COCHCOR）] + CLO 4 -再用Cp =环戊二烯基和R'，R = CF 3，C 4 H 3 S；CF 3，C 4 H 3 O；CF 3，Ph（C 6 H 5）；CF 3，CH 3 ; CH 3，CH 3 ; Ph，Ph和Ph CH 3描述。观察到基于金属和配体的氧化还原过程。在化学和电化学上可逆的Ti IV / Ti III对，然后在相当大的负（阴极）电势下发生不可逆的配体还原。在其自由和螯合状态配体减少的比较表明，β-二酮盐配体（R'COCHCOR）-中的[Cp 2的Ti（R'COCHCOR）] + CLO 4 -为更负的电势的电活性。理论密度泛函理论（DFT）研究表明，高度集中的以金属为中心的前沿轨道主导着Ti IV / Ti III氧化还原化学导致正式氧化还原电位（之间的非线性关系ë