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

Autores
Oña, Ofelia Beatriz; Torres-Vega, Juan J.; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; Vásquez-Espinal, Alejandro; Tiznado, William
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/132566
Acceder
id SEDICI_7d129db6393e989288f4f361343b2757
oai_identifier_str oai:sedici.unlp.edu.ar:10915/132566
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topologyOña, Ofelia BeatrizTorres-Vega, Juan J.Torre, AliciaLain, LuisAlcoba, Diego RicardoVásquez-Espinal, AlejandroTiznado, WilliamFísicaQuímicaElectron localization functionLocalized orbitalsChemical bondingBoron clustersA 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.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2015-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/132566enginfo:eu-repo/semantics/altIdentifier/issn/1432-881Xinfo:eu-repo/semantics/altIdentifier/issn/1432-2234info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1627-5info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-11-12T10:56:44Zoai:sedici.unlp.edu.ar:10915/132566Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-11-12 10:56:45.226SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
title Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
spellingShingle Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
Oña, Ofelia Beatriz
Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
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
dc.creator.none.fl_str_mv Oña, Ofelia Beatriz
Torres-Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vásquez-Espinal, Alejandro
Tiznado, William
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
Torres-Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vásquez-Espinal, Alejandro
Tiznado, William
author_role author
author2 Torres-Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vásquez-Espinal, Alejandro
Tiznado, William
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
topic Física
Química
Electron localization function
Localized orbitals
Chemical bonding
Boron clusters
dc.description.none.fl_txt_mv 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.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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.
publishDate 2015
dc.date.none.fl_str_mv 2015-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/132566
url http://sedici.unlp.edu.ar/handle/10915/132566
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1432-881X
info:eu-repo/semantics/altIdentifier/issn/1432-2234
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1627-5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
_version_ 1848605674922049536
score 13.24909

Publicaciones similares