title: Infrared spectra of MF2, MF2+, MF4-, MF3, and M2F6 molecules (M = Sc, Y, La) in solid argon.
abstract: Reactions of laser-ablated Sc, Y and La atoms with F(2) in excess argon gave new absorptions in the M-F stretching region, which are assigned to metal fluoride neutral species MF(2) and MF(3) and ions MF(2)(+) and MF(4)(-). Dibridged MF(3) dimers, M(2)F(6), were also identified through terminal M-F and bridge M-F-M stretching modes. Density functional theory (DFT) calculations substantiated the experimental assignments. Mulliken and natural charge distributions indicate significant electron transfer from metal d orbitals to F ligands that increase from Sc to La, suggesting that strong participation of La 5d orbital hybridization drives the F-La-F bond angle below 120 degrees.
authors.affiliation: Department of Chemistry, Post Office Box 400319, University of Virginia, Charlottesville, Virginia 22904-4319, USA.
authors.forename: Xuefeng
authors.initials: X
authors.lastname: Wang
authors.forename: Lester
authors.initials: L
authors.lastname: Andrews
mesh_terms: D001128:Argon / Q000737:chemistry*; D005459:Fluorides / Q000737:chemistry*; D007811:Lanthanum / Q000737:chemistry*; D012538:Scandium / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013499:Surface Properties; D015019:Yttrium / Q000737:chemistry*
chemical_list: D015019:Yttrium; D001128:Argon; D007811:Lanthanum; D005459:Fluorides; D012538:Scandium