Abstract
A systematic quantum chemical study based on the density functional theory on the structure of neutral and anionic PdCln (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 PdCln (n >= 2) complexes exceed the EA of Cl implying that PdCln (n >= 2) complexes can be termed as superhalogens. When appropriate counterions are identified, these superhalogen complexes could be used in the synthesis of new salts.