Reliable charge assessment on encapsulated fragment for endohedral systems

A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is appl...

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Detalles Bibliográficos
Autores principales: Stasyuk, A. J., Solà, M., Voityuk, A. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5811527/
https://www.ncbi.nlm.nih.gov/pubmed/29440762
http://dx.doi.org/10.1038/s41598-018-21240-0
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author Stasyuk, A. J.
Solà, M.
Voityuk, A. A.
author_facet Stasyuk, A. J.
Solà, M.
Voityuk, A. A.
author_sort Stasyuk, A. J.
collection PubMed
description A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is applied to endohedral borospherenes X@B(39), for which the conventional schemes provide in some cases quite different results. Efficiency of proposed scheme also has been proven for typical fullerene based Sc(3)N@C(80) endohedral complex.
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spelling pubmed-58115272018-02-16 Reliable charge assessment on encapsulated fragment for endohedral systems Stasyuk, A. J. Solà, M. Voityuk, A. A. Sci Rep Article A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is applied to endohedral borospherenes X@B(39), for which the conventional schemes provide in some cases quite different results. Efficiency of proposed scheme also has been proven for typical fullerene based Sc(3)N@C(80) endohedral complex. Nature Publishing Group UK 2018-02-13 /pmc/articles/PMC5811527/ /pubmed/29440762 http://dx.doi.org/10.1038/s41598-018-21240-0 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Stasyuk, A. J.
Solà, M.
Voityuk, A. A.
Reliable charge assessment on encapsulated fragment for endohedral systems
title Reliable charge assessment on encapsulated fragment for endohedral systems
title_full Reliable charge assessment on encapsulated fragment for endohedral systems
title_fullStr Reliable charge assessment on encapsulated fragment for endohedral systems
title_full_unstemmed Reliable charge assessment on encapsulated fragment for endohedral systems
title_short Reliable charge assessment on encapsulated fragment for endohedral systems
title_sort reliable charge assessment on encapsulated fragment for endohedral systems
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5811527/
https://www.ncbi.nlm.nih.gov/pubmed/29440762
http://dx.doi.org/10.1038/s41598-018-21240-0
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