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- W4295753402 abstract "The aqueous hydration structure of the Bi3+ ion is probed using a combination of extended X-ray absorption fine structure (EXAFS) spectroscopy and density functional theory (DFT) simulations of ion-water clusters and condensed-phase solutions. Anomalous features in the EXAFS spectra are found to be associated with a highly asymmetric first-solvent water shell. The aqueous chemistry and structure of the Bi3+ ion are dramatically controlled by the water stabilization of a lone-pair electronic state involving the mixed 6s and 6p orbitals. This leads to a distinct multimodal distribution of water molecules in the first shell that are separated by about 0.2 Å. The lone-pair structure is stabilized by a collective response of multiple waters that are localized near the lone-pair anti-bonding site. The findings indicate that the lone-pair stereochemistry of aqueous Bi3+ ions plays a major role in the binding of water and ligands in aqueous solutions." @default.
- W4295753402 created "2022-09-15" @default.
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- W4295753402 date "2022-09-13" @default.
- W4295753402 modified "2023-10-12" @default.
- W4295753402 title "Water Defect Stabilizes the Bi<sup>3+</sup> Lone-Pair Electronic State Leading to an Unusual Aqueous Hydration Structure" @default.
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- W4295753402 doi "https://doi.org/10.1021/acs.inorgchem.2c01693" @default.
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