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Abstract
The recent experimental characterization of a 3D polybromide network containing the octahedral complex anion Br −(Br 2) 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 −(Br 2) 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.
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