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Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion

Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy...

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Autores principales: Yamaguchi, Akiko, Nagata, Kojiro, Kobayashi, Keita, Tanaka, Kazuya, Kobayashi, Tohru, Tanida, Hajime, Shimojo, Kojiro, Sekiguchi, Tetsuhiro, Kaneta, Yui, Matsuda, Shohei, Yokoyama, Keiichi, Yaita, Tsuyoshi, Yoshimura, Takashi, Okumura, Masahiko, Takahashi, Yoshio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9386089/
https://www.ncbi.nlm.nih.gov/pubmed/35992079
http://dx.doi.org/10.1016/j.isci.2022.104763
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author Yamaguchi, Akiko
Nagata, Kojiro
Kobayashi, Keita
Tanaka, Kazuya
Kobayashi, Tohru
Tanida, Hajime
Shimojo, Kojiro
Sekiguchi, Tetsuhiro
Kaneta, Yui
Matsuda, Shohei
Yokoyama, Keiichi
Yaita, Tsuyoshi
Yoshimura, Takashi
Okumura, Masahiko
Takahashi, Yoshio
author_facet Yamaguchi, Akiko
Nagata, Kojiro
Kobayashi, Keita
Tanaka, Kazuya
Kobayashi, Tohru
Tanida, Hajime
Shimojo, Kojiro
Sekiguchi, Tetsuhiro
Kaneta, Yui
Matsuda, Shohei
Yokoyama, Keiichi
Yaita, Tsuyoshi
Yoshimura, Takashi
Okumura, Masahiko
Takahashi, Yoshio
author_sort Yamaguchi, Akiko
collection PubMed
description Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy and ab initio molecular dynamics (AIMD) simulation. The EXAFS experiment showed that the coordination number and average distance between radium ion and the oxygen atoms in the first hydration shell are 9.2 ± 1.9 and 2.87 ± 0.06 Å, respectively. They are consistent with those obtained from the AIMD simulations, 8.4 and 2.88 Å. The AIMD simulations also revealed that the water molecules in the first hydration shell of radium are less structured and more mobile than those of barium, which is an analogous element of radium. Our results indicate that radium can be more labile than barium in terms of interactions with water.
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spelling pubmed-93860892022-08-19 Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion Yamaguchi, Akiko Nagata, Kojiro Kobayashi, Keita Tanaka, Kazuya Kobayashi, Tohru Tanida, Hajime Shimojo, Kojiro Sekiguchi, Tetsuhiro Kaneta, Yui Matsuda, Shohei Yokoyama, Keiichi Yaita, Tsuyoshi Yoshimura, Takashi Okumura, Masahiko Takahashi, Yoshio iScience Article Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy and ab initio molecular dynamics (AIMD) simulation. The EXAFS experiment showed that the coordination number and average distance between radium ion and the oxygen atoms in the first hydration shell are 9.2 ± 1.9 and 2.87 ± 0.06 Å, respectively. They are consistent with those obtained from the AIMD simulations, 8.4 and 2.88 Å. The AIMD simulations also revealed that the water molecules in the first hydration shell of radium are less structured and more mobile than those of barium, which is an analogous element of radium. Our results indicate that radium can be more labile than barium in terms of interactions with water. Elsevier 2022-07-19 /pmc/articles/PMC9386089/ /pubmed/35992079 http://dx.doi.org/10.1016/j.isci.2022.104763 Text en © 2022 The Author(s) https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Yamaguchi, Akiko
Nagata, Kojiro
Kobayashi, Keita
Tanaka, Kazuya
Kobayashi, Tohru
Tanida, Hajime
Shimojo, Kojiro
Sekiguchi, Tetsuhiro
Kaneta, Yui
Matsuda, Shohei
Yokoyama, Keiichi
Yaita, Tsuyoshi
Yoshimura, Takashi
Okumura, Masahiko
Takahashi, Yoshio
Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion
title Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion
title_full Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion
title_fullStr Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion
title_full_unstemmed Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion
title_short Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion
title_sort extended x-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(ii) ion
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9386089/
https://www.ncbi.nlm.nih.gov/pubmed/35992079
http://dx.doi.org/10.1016/j.isci.2022.104763
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