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Structure, properties, and nature of the BrF-HX complexes: An Ab initio study

✍ Scribed by Junyong Wu

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
339 KB
Volume
111
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Structure and properties of complexes (energies and charge transfer) of complexes BrF‐HX (X = F, Cl, Br, I) have been investigated at the MP2/aug‐cc‐pVDZ (aug‐cc‐pVDZ‐pp basis sets for I) level. Two types of geometries (hydrogen‐bonded and halogen‐bonded) are observed. The calculated interaction energies show that the halogen bonded structures are more stable than the corresponding hydrogen‐bonded structures. To study the nature of the intermolecular interactions, symmetry‐adapted perturbation theory (SAPT) energy decomposition analysis reveals that the BrF‐HX complexes are dominantly electrostatic in nature. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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