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 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) angstrom. Theoretical computations at the HF and DFT levels with basis sets up to Ahlrich valence triple-xi (VTZ) afford structures similar to those found experimentally, with a distorted ScO6 antiprism. (c) 2005 Elsevier B.V. All rights reserved.