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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...

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Autores principales: Wang, Pengju, Shi, Ruili, Su, Yan, Tang, Lingli, Huang, Xiaoming, Zhao, Jijun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
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.
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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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