A path to the formation of superacids HPtnF5n+1(n=1–3) and their ability to form supersalts by using the ab initio technique

Abstract

In this article, our primary focus is to determine all possible ways of formation of superacids HPt_nF_5n+1 by using thermodynamic parameters. We have employed a combination of the DFT/B3LYP method and SDD basis set for Pt, 6-31+G(d, p) for F, H, and Li atoms for optimization and other calculations. The superacidic characteristics of HPt_nF_5n+1 are calculated using the deprotonation energy. The acidity of HPt_nF_5n+1 is closely correlated to the vertical detachment energy of the associated superhalogen anions. The chemical reactivity is determined using the frontier molecular orbitals HOMO and LUMO. Superacids' salt formation ability is calculated by the interaction of Pt_nF_5n+1 anions with alkali metal Li. The NBO charges on Li and Pt_nF_5n+1 define the type of interaction that occurs during LiPt_nF_5n+1 salt formation. Several nonlinear optical properties of LiPt_nF_5n+1, such as dipole moment, mean polarizability, anisotropic polarizability, and hyperpolarizability, are determined to analyze their NLO behavior. We anticipate that our discovery will open up new avenues for researchers to identify novel NLO materials in the future.