TY - JOUR
T1 - Structure and bonding in polybromide anions Br-(Br 2)n (n = 1-6)
AU - Pichierri, Fabio
N1 - Funding Information:
I thank Prof. Richard F.W. Bader for a copy of [21] and Prof. Chérif F. Matta for copies of [45,46] . This work is supported by the Global COE program ‘International Center of Research and Education for Molecular Complex Chemistry’ (IREMC) and the Graduate School of Engineering of Tohoku University.
PY - 2011/10/17
Y1 - 2011/10/17
N2 - 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.
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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U2 - 10.1016/j.cplett.2011.09.003
DO - 10.1016/j.cplett.2011.09.003
M3 - Article
AN - SCOPUS:80053906525
VL - 515
SP - 116
EP - 121
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -