A quantum chemical study of gallium(III) (μ-oxo)bis[phthalocyaninate] and gallium(III) (μ-oxo)bis[perfluorophthalocyaninate] molecules

By the DFT (U)PBE0 method the structural parameters of molecules, cations, dications, and anions of gallium(III) (μ-oxo)bis[phthalocyaninate], gallium(III) (μ-oxo)bis[perfluorophthalocyaninate], and heteroleptic bis-phthalocyaninate FPcGaOGaPc are determined. The ∠GaOGa bond angle and the Ga⋯Ga internuclear distance depend non-monotonically on the charge. The ionization potential of the (PcGa)2O molecule of 5.71 eV, the second electron detachment energy of 7.94 eV, and the electron affinity of 2.14 eV increase to 6.14 eV, 8.37 eV, and 2.72 eV after the perfluorination of one Pc moiety and to 6.60 eV, 8.70 eV, and 3.13 eV respectively after complete fluorination.