Structure,properties, and nature of the BrF‐HX complexes: An Ab initio study |
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Authors: | Junyong Wu |
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Affiliation: | School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai 317000, Zhejiang Province, People's Republic of China |
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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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Keywords: | hydrogen‐bonded halogen‐bonded SAPT electrostatic |
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