Structure and bonding in polybromide anions Br-(Br 2)n (n = 1-6)

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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.

Original languageEnglish
Pages (from-to)116-121
Number of pages6
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 2011 Oct 17


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