The molecular structure of Sc(hfa)3 (hfaZ1,1,1,5, 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 (hfaZ1,1,1,5,5,5-hexafluoropentane-2,4-dionato). The experimental data recorded at 310(5) K indicate that the molecules have D3 symmetry. The bond distances (rh1) in the chelate ring are Sc–O 2.084(5), C–O 1.268(8) and C–C 1.411(10) A ° . Theoretical computations at the HF and DFT levels with basis sets up to Ahlrich valence triple-x (VTZ) afford structures similar to those found experimentally, with a distorted ScO6 antiprism. q 2005 Elsevier B.V. All rights reserved