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; Vasquez 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.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Andres Bello; Chile
Fil: Torres Vega, Juan J.. Universidad Andres Bello; Chile
Fil: Torre, Alicia. Universidad del Pais Vasco; España
Fil: Lain, Luis. Universidad del Pais Vasco; España
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Vasquez Espinal, Alejandro. Universidad Andres Bello; Chile
Fil: Tiznado, William. Universidad Andres Bello; Chile
Fuente
XI Girona Seminar Collection: Carbon, Metal, and Carbon-Metal Clusters
Materia
Electron Localization Function
Localized Orbitals
Chemical Bonding
Boron Clusters
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5484
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
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 RicardoVasquez Espinal, AlejandroTiznado, WilliamElectron Localization FunctionLocalized OrbitalsChemical BondingBoron Clustershttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A 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.Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Andres Bello; ChileFil: Torres Vega, Juan J.. Universidad Andres Bello; ChileFil: Torre, Alicia. Universidad del Pais Vasco; EspañaFil: Lain, Luis. Universidad del Pais Vasco; EspañaFil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Vasquez Espinal, Alejandro. Universidad Andres Bello; ChileFil: Tiznado, William. Universidad Andres Bello; ChileSpringer2015-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5484Oña, Ofelia Beatriz; Torres Vega, Juan J.; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; et al.; Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology; Springer; Theoretical Chemistry Accounts; 134; 2-2015; 28-281432-881XXI Girona Seminar Collection: Carbon, Metal, and Carbon-Metal Clustersreponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicasenginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007%2Fs00214-015-1627-5info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1627-5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/2025-09-29T10:47:47Zoai:ri.conicet.gov.ar:11336/5484instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:47:47.285CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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
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
Vasquez Espinal, Alejandro
Tiznado, William
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
Torres Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vasquez Espinal, Alejandro
Tiznado, William
author_role author
author2 Torres Vega, Juan J.
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Vasquez Espinal, Alejandro
Tiznado, William
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Electron Localization Function
Localized Orbitals
Chemical Bonding
Boron Clusters
topic Electron Localization Function
Localized Orbitals
Chemical Bonding
Boron Clusters
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Andres Bello; Chile
Fil: Torres Vega, Juan J.. Universidad Andres Bello; Chile
Fil: Torre, Alicia. Universidad del Pais Vasco; España
Fil: Lain, Luis. Universidad del Pais Vasco; España
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Vasquez Espinal, Alejandro. Universidad Andres Bello; Chile
Fil: Tiznado, William. Universidad Andres Bello; Chile
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
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://hdl.handle.net/11336/5484
Oña, Ofelia Beatriz; Torres Vega, Juan J.; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; et al.; Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology; Springer; Theoretical Chemistry Accounts; 134; 2-2015; 28-28
1432-881X
url http://hdl.handle.net/11336/5484
identifier_str_mv Oña, Ofelia Beatriz; Torres Vega, Juan J.; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; et al.; Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology; Springer; Theoretical Chemistry Accounts; 134; 2-2015; 28-28
1432-881X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007%2Fs00214-015-1627-5
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1627-5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv XI Girona Seminar Collection: Carbon, Metal, and Carbon-Metal Clusters
reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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