Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology

A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical bonding has been rationalized in terms of aromaticity, antiaromaticity and conflicting aromaticity. Here, we study these systems by means of our recently pr...

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Autores principales: Oña, Ofelia Beatriz, Torres-Vega, Juan J., Torre, Alicia, Lain, Luis, Alcoba, Diego Ricardo, Vásquez-Espinal, Alejandro, Tiznado, William
Formato: Articulo
Lenguaje:Inglés
Publicado: 2015
Materias:
Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/132566
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-132566
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
spellingShingle Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
Oña, Ofelia Beatriz
Torres-Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vásquez-Espinal, Alejandro
Tiznado, William
Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
topic_facet Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
description A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical bonding has been rationalized in terms of aromaticity, antiaromaticity and conflicting aromaticity. Here, we study these systems by means of our recently proposed orbital localization procedure based on the partitioning of the space according to the electron localization function (ELF) topology. The results are compared with those obtained from the adaptive natural density partitioning (AdNDP) method, which is a most extensively tested orbital localization procedure. Minor discrepancies have been found, especially in large clusters. In those cases, an alternative set of localized AdNDP orbitals recovered the representation obtained by ELF localization procedure. These results support the need for multicenter bonding incorporation into the localization models for rationalizing chemical bonding in atomic clusters. Additionally, the aromatic character of the clusters, when it is present, is adequately supported by the more classical treatment based on the ELF topological analysis.
format Articulo
Articulo
author Oña, Ofelia Beatriz
Torres-Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vásquez-Espinal, Alejandro
Tiznado, William
author_facet Oña, Ofelia Beatriz
Torres-Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vásquez-Espinal, Alejandro
Tiznado, William
author_sort Oña, Ofelia Beatriz
title Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_short Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_full Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_fullStr Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_full_unstemmed Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title_sort chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
publishDate 2015
url http://sedici.unlp.edu.ar/handle/10915/132566
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bdutipo_str Repositorios
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