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- W2763015655 abstract "The ONIOM-XS MD technique has been applied to characterize the F−-water and Cl−-water hydrogen bonds (HBs) in aqueous solution. The QM region, which includes the anion and its surrounding water molecules, was treated by the HF method using the D95 + * and D95** basis sets for the anions and water, respectively, while the rest, i.e., the MM region, was described by MM potentials. The ONIOM-XS MD results reveal a clear “structure-making” ability of F− in ordering its surrounding waters to form its specific linearly F−-water HB complexes. Comparing to F−, the structure of the Cl− hydrates is more flexible, showing a combination between the linear and bridging Cl−-water HB formations as well as the HB interactions among the first-shell water molecules. The observed differences in the structure and dynamics of the hydrated F− and Cl− complexes clearly visualize a transition from “interior” (I) to “surface” (S) states." @default.
- W2763015655 created "2017-10-20" @default.
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- W2763015655 date "2017-12-01" @default.
- W2763015655 modified "2023-09-27" @default.
- W2763015655 title "Characterization of the F−-water and Cl−-water hydrogen bonds in aqueous solution: From “interior” (I) to “surface” (S) states" @default.
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- W2763015655 doi "https://doi.org/10.1016/j.molliq.2017.10.057" @default.
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