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

Fabio Pichierri

doi:10.1016/j.cplett.2011.09.003

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

Fabio Pichierri

ENG - Applied Chemistry

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	116-121
Number of pages	6
Journal	Chemical Physics Letters
Volume	515
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.09.003
Publication status	Published - 2011 Oct 17

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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AB - 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.

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