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Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study
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| Zeitschriftentitel: | Open Chemistry |
|---|---|
| Personen und Körperschaften: | , , |
| In: | Open Chemistry, 17, 2019, 1, S. 260-269 |
| Format: | E-Article |
| Sprache: | Unbestimmt |
| veröffentlicht: |
Walter de Gruyter GmbH
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| Schlagwörter: |
| author_facet |
M.A., Tahoon E.A., Gomaa M.H.A., Suleiman M.A., Tahoon E.A., Gomaa M.H.A., Suleiman |
|---|---|
| author |
M.A., Tahoon E.A., Gomaa M.H.A., Suleiman |
| spellingShingle |
M.A., Tahoon E.A., Gomaa M.H.A., Suleiman Open Chemistry Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study Materials Chemistry General Chemistry |
| author_sort |
m.a., tahoon |
| spelling |
M.A., Tahoon E.A., Gomaa M.H.A., Suleiman 2391-5420 Walter de Gruyter GmbH Materials Chemistry General Chemistry http://dx.doi.org/10.1515/chem-2019-0025 <jats:title>Abstract</jats:title><jats:p>Sodium ion micro-solvated clusters, [Na(H<jats:sub>2</jats:sub>O) <jats:italic>n</jats:italic>]<jats:sup>+</jats:sup><jats:italic>, n =</jats:italic> 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<jats:sup>+</jats:sup> obviously indicates that the influence of Na<jats:sup>+</jats:sup> on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na<jats:sup>+</jats:sup> is 5 and the hydration space (r<jats:sub>Na-O</jats:sub>) 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 H<jats:sub>2</jats:sub>O solvent was also determined. This work is important for additional identification of the Na<jats:sub>+</jats:sub>(H<jats:sub>2</jats:sub>O)<jats:italic>n</jats:italic> clusters in aqueous medium.</jats:p> Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study Open Chemistry |
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10.1515/chem-2019-0025 |
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Walter de Gruyter GmbH, 2019 |
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Walter de Gruyter GmbH, 2019 |
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| title |
Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_unstemmed |
Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_full |
Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_fullStr |
Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_full_unstemmed |
Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_short |
Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_sort |
aqueous micro-hydration of na+(h2o)n=1-7 clusters: dft study |
| topic |
Materials Chemistry General Chemistry |
| url |
http://dx.doi.org/10.1515/chem-2019-0025 |
| publishDate |
2019 |
| physical |
260-269 |
| description |
<jats:title>Abstract</jats:title><jats:p>Sodium ion micro-solvated clusters, [Na(H<jats:sub>2</jats:sub>O) <jats:italic>n</jats:italic>]<jats:sup>+</jats:sup><jats:italic>, n =</jats:italic> 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<jats:sup>+</jats:sup> obviously indicates that the influence of Na<jats:sup>+</jats:sup> on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na<jats:sup>+</jats:sup> is 5 and the hydration space (r<jats:sub>Na-O</jats:sub>) 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 H<jats:sub>2</jats:sub>O solvent was also determined. This work is important for additional identification of the Na<jats:sub>+</jats:sub>(H<jats:sub>2</jats:sub>O)<jats:italic>n</jats:italic> clusters in aqueous medium.</jats:p> |
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| author | M.A., Tahoon, E.A., Gomaa, M.H.A., Suleiman |
| author_facet | M.A., Tahoon, E.A., Gomaa, M.H.A., Suleiman, M.A., Tahoon, E.A., Gomaa, M.H.A., Suleiman |
| author_sort | m.a., tahoon |
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| description | <jats:title>Abstract</jats:title><jats:p>Sodium ion micro-solvated clusters, [Na(H<jats:sub>2</jats:sub>O) <jats:italic>n</jats:italic>]<jats:sup>+</jats:sup><jats:italic>, n =</jats:italic> 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<jats:sup>+</jats:sup> obviously indicates that the influence of Na<jats:sup>+</jats:sup> on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na<jats:sup>+</jats:sup> is 5 and the hydration space (r<jats:sub>Na-O</jats:sub>) 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 H<jats:sub>2</jats:sub>O solvent was also determined. This work is important for additional identification of the Na<jats:sub>+</jats:sub>(H<jats:sub>2</jats:sub>O)<jats:italic>n</jats:italic> clusters in aqueous medium.</jats:p> |
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| institution | DE-Gla1, DE-Zi4, DE-15, DE-Pl11, DE-Rs1, DE-105, DE-14, DE-Ch1, DE-L229, DE-D275, DE-Bn3, DE-Brt1, DE-Zwi2, DE-D161 |
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| spelling | M.A., Tahoon E.A., Gomaa M.H.A., Suleiman 2391-5420 Walter de Gruyter GmbH Materials Chemistry General Chemistry http://dx.doi.org/10.1515/chem-2019-0025 <jats:title>Abstract</jats:title><jats:p>Sodium ion micro-solvated clusters, [Na(H<jats:sub>2</jats:sub>O) <jats:italic>n</jats:italic>]<jats:sup>+</jats:sup><jats:italic>, n =</jats:italic> 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<jats:sup>+</jats:sup> obviously indicates that the influence of Na<jats:sup>+</jats:sup> on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na<jats:sup>+</jats:sup> is 5 and the hydration space (r<jats:sub>Na-O</jats:sub>) 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 H<jats:sub>2</jats:sub>O solvent was also determined. This work is important for additional identification of the Na<jats:sub>+</jats:sub>(H<jats:sub>2</jats:sub>O)<jats:italic>n</jats:italic> clusters in aqueous medium.</jats:p> Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study Open Chemistry |
| spellingShingle | M.A., Tahoon, E.A., Gomaa, M.H.A., Suleiman, Open Chemistry, Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study, Materials Chemistry, General Chemistry |
| title | Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_full | Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_fullStr | Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_full_unstemmed | Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_short | Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| title_sort | aqueous micro-hydration of na+(h2o)n=1-7 clusters: dft study |
| title_unstemmed | Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study |
| topic | Materials Chemistry, General Chemistry |
| url | http://dx.doi.org/10.1515/chem-2019-0025 |