Abstract
Structural aspects and dynamics of the Br− hydrates have been investigated through an ONIOM-XS MD simulation, in which the ion and its nearest-neighbor waters were treated according to HF calculations using the LANL2DZdp and D95** basis sets for Br− and water, respectively. Based on the ONIOM-XS MD approach, the anion-water hydrogen-bond (HB) interactions are weak, leading to a loosely bound first shell of the Br− hydration. The ONIOM-XS MD results provide clear evidence for the “structure-breaking” ability of Br− in water, in particular the geometrical arrangement of the Br−-water complexes to adopt the “surface” (S) state in aqueous solution.
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