Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition

The sign preference of hydrogen bonded aqueous ionic clusters X±(H(2)O)(i) (n =1–5, X = F; Cl; Br) has been investigated using the Density Functional Theory and ab initio MP2 method. The present study indicates the anomalously large difference in formation free energies between cations and anions of...

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Autores principales: Nadykto, Alexey B., Yu, Fangqun, Natsheh, Anas Al
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2009
Materias:
Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2660665/
https://www.ncbi.nlm.nih.gov/pubmed/19333418
http://dx.doi.org/10.3390/ijms10020507
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author Nadykto, Alexey B.
Yu, Fangqun
Natsheh, Anas Al
author_facet Nadykto, Alexey B.
Yu, Fangqun
Natsheh, Anas Al
author_sort Nadykto, Alexey B.
collection PubMed
description The sign preference of hydrogen bonded aqueous ionic clusters X±(H(2)O)(i) (n =1–5, X = F; Cl; Br) has been investigated using the Density Functional Theory and ab initio MP2 method. The present study indicates the anomalously large difference in formation free energies between cations and anions of identical chemical composition. The effect of vibrational anharmonicity on stepwise Gibbs free energy changes has been investigated, and possible uncertainties associated with the harmonic treatment of vibrational spectra have been discussed.
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spelling pubmed-26606652009-03-30 Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition Nadykto, Alexey B. Yu, Fangqun Natsheh, Anas Al Int J Mol Sci Communication The sign preference of hydrogen bonded aqueous ionic clusters X±(H(2)O)(i) (n =1–5, X = F; Cl; Br) has been investigated using the Density Functional Theory and ab initio MP2 method. The present study indicates the anomalously large difference in formation free energies between cations and anions of identical chemical composition. The effect of vibrational anharmonicity on stepwise Gibbs free energy changes has been investigated, and possible uncertainties associated with the harmonic treatment of vibrational spectra have been discussed. Molecular Diversity Preservation International (MDPI) 2009-02-05 /pmc/articles/PMC2660665/ /pubmed/19333418 http://dx.doi.org/10.3390/ijms10020507 Text en © 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Communication
Nadykto, Alexey B.
Yu, Fangqun
Natsheh, Anas Al
Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition
title Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition
title_full Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition
title_fullStr Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition
title_full_unstemmed Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition
title_short Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition
title_sort anomalously strong effect of the ion sign on the thermochemistry of hydrogen bonded aqueous clusters of identical chemical composition
topic Communication
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2660665/
https://www.ncbi.nlm.nih.gov/pubmed/19333418
http://dx.doi.org/10.3390/ijms10020507
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AT natshehanasal anomalouslystrongeffectoftheionsignonthethermochemistryofhydrogenbondedaqueousclustersofidenticalchemicalcomposition

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