Structures of Ga(hfac)3 and In(hfac)3 (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) in the gas phase as studied by electron diffraction and ab initio calculations†

Abstract

The molecular structures of Ga(hfac)₃ and In(hfac)₃ (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) have been determined by gas-phase electron diffraction (GED) restrained by ab initio computations. The structures, with D₃ symmetry, have a distorted octahedral arrangement of oxygen atoms about the central atom such that the E(hfac) planes are orientated at ca. 82 (E = Ga) and 81° (E = In) to one another. Theoretical computations at the SCF and DFT levels afford structures similar to those found experimentally but with less distorted EO₆ octahedra, ca. 89 and 87° (DFT), respectively.