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Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution

Plutonium has potential applications in energy production in well-controlled nuclear reactors. Since nuclear power plants have great merit as environmentally friendly energy sources with a recyclable system, a recycling system for extracting Pu from spent fuels using suitable extractants has been pr...

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Detalles Bibliográficos
Autores principales: Jeong, Keunhong, Jeong, Hye Jin, Woo, Seung Min, Bae, Sungchul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7216098/
https://www.ncbi.nlm.nih.gov/pubmed/32316430
http://dx.doi.org/10.3390/ijms21082791
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author Jeong, Keunhong
Jeong, Hye Jin
Woo, Seung Min
Bae, Sungchul
author_facet Jeong, Keunhong
Jeong, Hye Jin
Woo, Seung Min
Bae, Sungchul
author_sort Jeong, Keunhong
collection PubMed
description Plutonium has potential applications in energy production in well-controlled nuclear reactors. Since nuclear power plants have great merit as environmentally friendly energy sources with a recyclable system, a recycling system for extracting Pu from spent fuels using suitable extractants has been proposed. Pu leakage is a potential environmental hazard, hence the need for chemical sensor development. Both extractants and chemical sensors involve metal–ligand interactions and to develop efficient extractants and chemical sensors, structural information about Pu ligands must be obtained by quantum calculations. Herein, six representative nitrogen tridentate ligands were introduced, and their binding stabilities were evaluated. The tridentate L6, which contains tri-pyridine chelate with benzene connectors, showed the highest binding energies for Pu(IV) and PuO(2)(VI) in water. Analysis based on the quantum theory of atoms in molecular analysis, including natural population analysis and electron density studies, provided insight into the bonding characteristics for each structure. We propose that differences in ionic bonding characteristics account for the Pu-ligand stability differences. These results form a basis for designing novel extractants and organic Pu sensors.
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spelling pubmed-72160982020-05-22 Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution Jeong, Keunhong Jeong, Hye Jin Woo, Seung Min Bae, Sungchul Int J Mol Sci Article Plutonium has potential applications in energy production in well-controlled nuclear reactors. Since nuclear power plants have great merit as environmentally friendly energy sources with a recyclable system, a recycling system for extracting Pu from spent fuels using suitable extractants has been proposed. Pu leakage is a potential environmental hazard, hence the need for chemical sensor development. Both extractants and chemical sensors involve metal–ligand interactions and to develop efficient extractants and chemical sensors, structural information about Pu ligands must be obtained by quantum calculations. Herein, six representative nitrogen tridentate ligands were introduced, and their binding stabilities were evaluated. The tridentate L6, which contains tri-pyridine chelate with benzene connectors, showed the highest binding energies for Pu(IV) and PuO(2)(VI) in water. Analysis based on the quantum theory of atoms in molecular analysis, including natural population analysis and electron density studies, provided insight into the bonding characteristics for each structure. We propose that differences in ionic bonding characteristics account for the Pu-ligand stability differences. These results form a basis for designing novel extractants and organic Pu sensors. MDPI 2020-04-17 /pmc/articles/PMC7216098/ /pubmed/32316430 http://dx.doi.org/10.3390/ijms21082791 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Jeong, Keunhong
Jeong, Hye Jin
Woo, Seung Min
Bae, Sungchul
Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution
title Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution
title_full Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution
title_fullStr Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution
title_full_unstemmed Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution
title_short Prediction of Binding Stability of Pu(IV) and PuO(2)(VI) by Nitrogen Tridentate Ligands in Aqueous Solution
title_sort prediction of binding stability of pu(iv) and puo(2)(vi) by nitrogen tridentate ligands in aqueous solution
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7216098/
https://www.ncbi.nlm.nih.gov/pubmed/32316430
http://dx.doi.org/10.3390/ijms21082791
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