Abstract
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 ofnew salts.
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