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

摘要

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 D-3 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 degrees (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 degrees (DFT), respectively. [References: 55]