Protonated MF– (M=Au, Ir, Os, Re, Ta, W) behave as superacids and are building blocks of new class of salt

Novel strong superacids HMF 6 (M=Au, Ir, Os, Re, Ta, W) are proposed and are investigated with the help of DFT/B3LYP method and SDD basis set for 5d transition metals as well as 6-311++G (d) basis set for H and F atoms. These HMF 6 superacids are composed with Brønsted/Lewis (MF 5 /HF). The stabilities of HMF 6 are discussed with the help of structure, dissociation energy through HF channel, and normal mode analysis. The ΔE disso >0 shows that all HMF 6 superacids are energetically stable through HF dissociation channel. The gas phase acidity of HMF 6 has been calculated by the Gibbs free deprotonation energy. All species of HMF 6 belong to superacids having smaller deprotonation energy; 100% concentrated H 2 SO 4 acids however predicted ΔG dep of HAuF 6 , is nearly equal to ΔG dep of HSbF 6. The strength of acidity of HMF 6 is closely related to vertical detachment energy (VDE) of their corresponding superhalogen anions MF 6 − . This study provide appropriate path to design new class of superacids which is more acidic than HSbF 6 . We have also modelled and discussed supersalt by the interaction of Li with MF 6 superhalogen.