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Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction
Structural, thermodynamic, and vibrational characteristics of water clusters up to six water molecules incorporating a single sodium ion [Na(+)(H(2)O)(n) (n = 1–6)] are calculated using a comprehensive genetic algorithm combined with density functional theory on global search, followed by high-level...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6751288/ https://www.ncbi.nlm.nih.gov/pubmed/31572714 http://dx.doi.org/10.3389/fchem.2019.00624 |
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author | Wang, Pengju Shi, Ruili Su, Yan Tang, Lingli Huang, Xiaoming Zhao, Jijun |
author_facet | Wang, Pengju Shi, Ruili Su, Yan Tang, Lingli Huang, Xiaoming Zhao, Jijun |
author_sort | Wang, Pengju |
collection | PubMed |
description | Structural, thermodynamic, and vibrational characteristics of water clusters up to six water molecules incorporating a single sodium ion [Na(+)(H(2)O)(n) (n = 1–6)] are calculated using a comprehensive genetic algorithm combined with density functional theory on global search, followed by high-level ab initio calculation. For n ≥ 4, the coordinated water molecules number for the global minimum of clusters is 4 and the outer water molecules connecting with coordinated water molecules by hydrogen bonds. The charge analysis reveals the electron transfer between sodium ions and water molecules, providing an insight into the variations of properties of O–H bonds in clusters. Moreover, the simulated infrared (IR) spectra with anharmonic correction are in good agreement with the experimental results. The O–H stretching vibration frequencies show redshifts comparing with a free water molecule, which is attributed to the non-covalent interactions, including the ion–water interaction, and hydrogen bonds. Our results exhibit the comprehensive geometries, energies, charge, and anharmonic vibrational properties of Na(+)(H(2)O)(n) (n = 1–6), and reveal a deeper insight of non-covalent interactions. |
format | Online Article Text |
id | pubmed-6751288 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-67512882019-09-30 Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction Wang, Pengju Shi, Ruili Su, Yan Tang, Lingli Huang, Xiaoming Zhao, Jijun Front Chem Chemistry Structural, thermodynamic, and vibrational characteristics of water clusters up to six water molecules incorporating a single sodium ion [Na(+)(H(2)O)(n) (n = 1–6)] are calculated using a comprehensive genetic algorithm combined with density functional theory on global search, followed by high-level ab initio calculation. For n ≥ 4, the coordinated water molecules number for the global minimum of clusters is 4 and the outer water molecules connecting with coordinated water molecules by hydrogen bonds. The charge analysis reveals the electron transfer between sodium ions and water molecules, providing an insight into the variations of properties of O–H bonds in clusters. Moreover, the simulated infrared (IR) spectra with anharmonic correction are in good agreement with the experimental results. The O–H stretching vibration frequencies show redshifts comparing with a free water molecule, which is attributed to the non-covalent interactions, including the ion–water interaction, and hydrogen bonds. Our results exhibit the comprehensive geometries, energies, charge, and anharmonic vibrational properties of Na(+)(H(2)O)(n) (n = 1–6), and reveal a deeper insight of non-covalent interactions. Frontiers Media S.A. 2019-09-12 /pmc/articles/PMC6751288/ /pubmed/31572714 http://dx.doi.org/10.3389/fchem.2019.00624 Text en Copyright © 2019 Wang, Shi, Su, Tang, Huang and Zhao. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Chemistry Wang, Pengju Shi, Ruili Su, Yan Tang, Lingli Huang, Xiaoming Zhao, Jijun Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction |
title | Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction |
title_full | Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction |
title_fullStr | Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction |
title_full_unstemmed | Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction |
title_short | Hydrated Sodium Ion Clusters [Na(+)(H(2)O)(n) (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction |
title_sort | hydrated sodium ion clusters [na(+)(h(2)o)(n) (n = 1–6)]: an ab initio study on structures and non-covalent interaction |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6751288/ https://www.ncbi.nlm.nih.gov/pubmed/31572714 http://dx.doi.org/10.3389/fchem.2019.00624 |
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