Structure and bonding in polybromide anions Br−(Br2)n (n = 1–6)

The recent experimental characterization of a 3D polybromide network containing the octahedral complex anion Br−(Br2)6 by Feldmann’s group [Wolff et al., Angew. Chem., Int. Ed. 50 (2011) 4970] sparked our interest to investigate the structures and bonding in Br−(Br2)n complexes, n = 1–6, with the aid of quantum mechanical calculations. The quantum theory of atoms in molecules (QTAIM) indicates the presence of closed-shell interactions between dibromine molecules and the bromide anion.