Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study
Sodium ion micro-solvated clusters, [Na(H2O) n]+, n = 1–7, were completed by (DFT) density functional theory at B3LYP/6-311+G(d,p) level in the gaseous phase. At the ambient situation, the four, five and six micro-solvated configurations can convert from each other. The investigation of the sequenti...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
De Gruyter
2019-04-01
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| Series: | Open Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/chem-2019-0025 |
| Summary: | Sodium ion micro-solvated clusters, [Na(H2O) n]+, n = 1–7, were completed by (DFT) density functional theory at B3LYP/6-311+G(d,p) level in the gaseous phase. At the ambient situation, the four, five and six micro-solvated configurations can convert from each other. The investigation of the sequential water binding energy on Na+ obviously indicates that the influence of Na+ on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na+ is 5 and the hydration space (rNa-O) is 2.43 Å. The current study displays that all our simulations have an brilliant harmony with the diffraction result from X-ray scattering study. The vibration frequency of H2O solvent was also determined. This work is important for additional identification of the Na+(H2O)n clusters in aqueous medium. |
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| ISSN: | 2391-5420 |