The molecular structure of Sc(hfa) 3 (hfa=1,1,1,5,5,5-hexafluoropentane-2,4-dionato) studied by gas electron diffraction and ab initio and DFT calculations

Combined gas electron diffraction/mass spectrometry (GED/MS) was used to determine the molecular structure of tris(hexafluoroacetylacetonato)scandium(III), Sc(hfa) 3 (hfa=1,1,1,5,5,5-hexafluoropentane-2,4-dionato). The experimental data recorded at 310(5) K indicate that the molecules have D 3 symme...

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Bibliographic Details
Published in:Journal of molecular structure 2005-11, Vol.779 (1), p.23-29
Main Authors: Belova, Natalya V., Girichev, Georgiy V., Hinchley, Sarah L., Kuzmina, Natalya P., Rankin, David W.H., Zaitzeva, Irina G.
Format: Article
Language:English
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Summary:Combined gas electron diffraction/mass spectrometry (GED/MS) was used to determine the molecular structure of tris(hexafluoroacetylacetonato)scandium(III), Sc(hfa) 3 (hfa=1,1,1,5,5,5-hexafluoropentane-2,4-dionato). The experimental data recorded at 310(5) K indicate that the molecules have D 3 symmetry. The bond distances ( r h1 ) in the chelate ring are Sc–O 2.084(5), C–O 1.268(8) and C–C 1.411(10) Å. Theoretical computations at the HF and DFT levels with basis sets up to Ahlrich valence triple-ξ (VTZ) afford structures similar to those found experimentally, with a distorted ScO 6 antiprism.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2005.07.017