In silico investigation of PdCl n (n = 1–7) complexes: A study towards the design of new superhalogens and consequential possibility of formation of new salt species

Abstract

A systematic quantum chemical study based on the density functional theory on the structure of neutral and anionic PdCl_n (n = 1–7) complexes has revealed a number of interesting features. The number of Cl atoms that can be attached to a Pd atom exceeds the maximal formal valence of the Pd atom. The calculated electron affinity (EA) and vertical detachment energy (VDE) of PdCl_n (n≥2) complexes exceed the EA of Cl implying that PdCl_n (n≥2) complexes can be termed as superhalogens. When appropriate counterions are identified, these superhalogen complexes could be used in the synthesis ofnew salts.