Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+)
[Image: see text] Systematic americyl-hydration cations were investigated theoretically to understand the electronic structures and bonding in [(AmO(2))(H(2)O)(n)](2+/1+) (n = 1–6). We obtained the binding energy using density functional theory methods with scalar relativistic and spin–orbit couplin...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644428/ https://www.ncbi.nlm.nih.gov/pubmed/31458086 http://dx.doi.org/10.1021/acsomega.8b01324 |
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author | Hu, Shu-Xian Liu, Hai-Tao Liu, Jing-Jing Zhang, Ping Ao, Bingyun |
author_facet | Hu, Shu-Xian Liu, Hai-Tao Liu, Jing-Jing Zhang, Ping Ao, Bingyun |
author_sort | Hu, Shu-Xian |
collection | PubMed |
description | [Image: see text] Systematic americyl-hydration cations were investigated theoretically to understand the electronic structures and bonding in [(AmO(2))(H(2)O)(n)](2+/1+) (n = 1–6). We obtained the binding energy using density functional theory methods with scalar relativistic and spin–orbit coupling effects. The geometric structures of these species have been investigated in aqueous solution via an implicit solvation model. Computational results reveal that the complexes of five equatorial water molecules coordinated to americyl ions are the most stable due to the enhanced ionic interactions between the AmO(2)(2+/1+) cation and multiple oxygen atoms as electron donors. As expected, Am–O(water) bonds in such series are electrostatic in nature and contain a generally decreasing covalent character when hydration number increases. |
format | Online Article Text |
id | pubmed-6644428 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-66444282019-08-27 Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+) Hu, Shu-Xian Liu, Hai-Tao Liu, Jing-Jing Zhang, Ping Ao, Bingyun ACS Omega [Image: see text] Systematic americyl-hydration cations were investigated theoretically to understand the electronic structures and bonding in [(AmO(2))(H(2)O)(n)](2+/1+) (n = 1–6). We obtained the binding energy using density functional theory methods with scalar relativistic and spin–orbit coupling effects. The geometric structures of these species have been investigated in aqueous solution via an implicit solvation model. Computational results reveal that the complexes of five equatorial water molecules coordinated to americyl ions are the most stable due to the enhanced ionic interactions between the AmO(2)(2+/1+) cation and multiple oxygen atoms as electron donors. As expected, Am–O(water) bonds in such series are electrostatic in nature and contain a generally decreasing covalent character when hydration number increases. American Chemical Society 2018-10-23 /pmc/articles/PMC6644428/ /pubmed/31458086 http://dx.doi.org/10.1021/acsomega.8b01324 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
spellingShingle | Hu, Shu-Xian Liu, Hai-Tao Liu, Jing-Jing Zhang, Ping Ao, Bingyun Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+) |
title | Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+) |
title_full | Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+) |
title_fullStr | Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+) |
title_full_unstemmed | Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+) |
title_short | Electronic Structure and Chemical Bonding of [AmO(2)(H(2)O)(n)](2+/1+) |
title_sort | electronic structure and chemical bonding of [amo(2)(h(2)o)(n)](2+/1+) |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644428/ https://www.ncbi.nlm.nih.gov/pubmed/31458086 http://dx.doi.org/10.1021/acsomega.8b01324 |
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