Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding

Abstract

Four new [Pu(IV)Cl_n(NO₃)_6−n]²⁻ (n = 0, 2, 3) and [Pu(VI)O₂Cl₃(NO₃)]²⁻ containing materials were crystallized from acidic, aqueous media and structurally characterized. The anions are assembled via hydrogen and halogen bonding motifs, which are rationalized computationally. The Pu–NO₃ and –Cl bonds were probed using QTAIM and NLMO analyses and found to be polar and largely ionic.