کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1339072 | 979691 | 2009 | 9 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Syntheses, crystal structure and theoretical modelling of tetrahedral mono-β-diketonato titanocenyl complexes Syntheses, crystal structure and theoretical modelling of tetrahedral mono-β-diketonato titanocenyl complexes](/preview/png/1339072.png)
A comparative investigation on three novel bis(cyclopentadienyl) mono(β-diketonato) titanium(IV) complexes, [Cp2TiIV(R1COCHCOR2)]+ClO4− (Cp = η5-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(β-diketonato)]+ClO4− involves the reaction of Cp2TiCl2 with AgClO4 and the respective β-diketones. The crystal structures show that the structures are isomorphous. All the complexes exhibit π-stacking between one Cp ring and the aromatic R-group ring, i.e. the C6H5, C4H3S and C4H3O fragments, respectively. The DFT calculations show that the formal 16-electron count of these d0 titanium(IV) complexes is increased via Ti ← O π bonding. The bonding mode in the [Cp2Ti(β-diketonato)]+ complexes is different from that in Cp2Ti(OR)2 and Cp2Ti(dioxolene) complexes.
Crystallographic and computational study of new titanocenyl complexes of the type [Cp2Ti(CF3COCHCOR)]+ClO4−, where R = C6H5, C4H3S and C4H3O.Figure optionsDownload as PowerPoint slide
Journal: Polyhedron - Volume 28, Issue 5, 1 April 2009, Pages 966–974