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...

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Autores principales: Hu, Shu-Xian, Liu, Hai-Tao, Liu, Jing-Jing, Zhang, Ping, Ao, Bingyun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
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.
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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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