Half sandwich structures of MC6F6- (M = Ag and Au): An experimental and theoretical study

The metal-hexafluorobenzene anionic complexes of [MC6F6]− (M = Ag and Au) were produced from the reactions between metal cluster generated by laser ablation and the hexafluorobenzene seeded in argon carrier gas, and were studied by photoelectron spectroscopy (PES) and density functional theory (DFT). The adiabatic electron affinities (EAs) of these corresponding complexes are measured from the experimental PE spectra at 193 nm photon energy. Also, the calculated EAs and the calculated density of states (DOS) spectra of these complexes in the ground state are conducted, which are in good agreement with their experimental PE spectra. The most possible structures of the anions [AgC6F6]− and [AuC6F6]− are the half-sandwich structures with C6v symmetry, in which the metal atom is above the center of the C6F6 plane. Furthermore, the molecular orbital (MO) analysis of these species indicates that the additional electron of the anions binds on the metal.