Theoretical prediction of noble gas containing anions FNgO- (Ng = He, Ar, and Kr)

The structures and energies of the noble gas containing anions FNgO - (Ng = He, Ar, and Kr) have been calculated by high-level ab initio calculations. The FNgO- anions were found to be deep-energy minima at the singlet electronic state, and their energies are significantly lower than those at the triplet state. High dissociation energy barriers to Ng + OF - were also predicted. The unexpected stability of the FNgO - was due to the dramatic ion-induced O=Ng bond formation. The calculated results suggested possible experimental identification of the anionic species and even some related ionic compounds under cryogenic conditions. © 2005 American Chemical Society.