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

摘要

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.