The 'surface' (S) state of the Br− hydration: An ONIOM-XS MD simulation study
| Autor: | Pattrawan Sripa, Anan Tongraar |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Surface (mathematics)
ONIOM Aqueous solution Hydrogen bond Chemistry Shell (structure) Hartree–Fock method General Physics and Astronomy Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Ion Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Chemical Physics Letters. 738:136853 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2019.136853 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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