Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters

Autores
Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Torres Vega, Juan J.; Tiznado, William
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A recently proposed Molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)5-n 2- (n=0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5 2- to Si5 2-, is in total agreement with the preservation of the chemical bonding pattern.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina;
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: Torre, Alicia. Universidad del País Vasco. Facultad de Ciencia y Tecnología. Departamento de Química Física; España;
Fil: Lain, Luis. Universidad del País Vasco. Facultad de Ciencia y Tecnología. Departamento de Química Física; España;
Fil: Torres Vega, Juan J.. Universidad Andres Bello. Facultad de Ciencias Exactas. Departamento de Ciencias Químicas; Chile;
Fil: Tiznado, William. Universidad Andres Bello. Facultad de Ciencias Exactas. Departamento de Ciencias Químicas; Chile;
Materia
Orbital Localization
Elf
Atomic 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:11336/2535
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) ClustersOña, Ofelia BeatrizAlcoba, Diego RicardoTorre, AliciaLain, LuisTorres Vega, Juan J.Tiznado, WilliamOrbital LocalizationElfAtomic Clustershttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A recently proposed Molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)5-n 2- (n=0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5 2- to Si5 2-, is in total agreement with the preservation of the chemical bonding pattern.Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina;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: Torre, Alicia. Universidad del País Vasco. Facultad de Ciencia y Tecnología. Departamento de Química Física; España;Fil: Lain, Luis. Universidad del País Vasco. Facultad de Ciencia y Tecnología. Departamento de Química Física; España;Fil: Torres Vega, Juan J.. Universidad Andres Bello. Facultad de Ciencias Exactas. Departamento de Ciencias Químicas; Chile;Fil: Tiznado, William. Universidad Andres Bello. Facultad de Ciencias Exactas. Departamento de Ciencias Químicas; Chile;American Chemical Society2013-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2535Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Torres Vega, Juan J.; et al.; Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters; American Chemical Society; Journal of Physical Chemistry A; 117; 48; 11-2013; 12953-129581089-5639enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4081228info:eu-repo/semantics/altIdentifier/doi/DOI:10.1021/jp4081228info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:56:51Zoai:ri.conicet.gov.ar:11336/2535instacron: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 09:56:51.456CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
title Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
spellingShingle Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
Oña, Ofelia Beatriz
Orbital Localization
Elf
Atomic Clusters
title_short Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
title_full Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
title_fullStr Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
title_full_unstemmed Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
title_sort Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
dc.creator.none.fl_str_mv Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Torres Vega, Juan J.
Tiznado, William
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Torres Vega, Juan J.
Tiznado, William
author_role author
author2 Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Torres Vega, Juan J.
Tiznado, William
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Orbital Localization
Elf
Atomic Clusters
topic Orbital Localization
Elf
Atomic 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 recently proposed Molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)5-n 2- (n=0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5 2- to Si5 2-, is in total agreement with the preservation of the chemical bonding pattern.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina;
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: Torre, Alicia. Universidad del País Vasco. Facultad de Ciencia y Tecnología. Departamento de Química Física; España;
Fil: Lain, Luis. Universidad del País Vasco. Facultad de Ciencia y Tecnología. Departamento de Química Física; España;
Fil: Torres Vega, Juan J.. Universidad Andres Bello. Facultad de Ciencias Exactas. Departamento de Ciencias Químicas; Chile;
Fil: Tiznado, William. Universidad Andres Bello. Facultad de Ciencias Exactas. Departamento de Ciencias Químicas; Chile;
description A recently proposed Molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)5-n 2- (n=0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5 2- to Si5 2-, is in total agreement with the preservation of the chemical bonding pattern.
publishDate 2013
dc.date.none.fl_str_mv 2013-11
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/11336/2535
Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Torres Vega, Juan J.; et al.; Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters; American Chemical Society; Journal of Physical Chemistry A; 117; 48; 11-2013; 12953-12958
1089-5639
url http://hdl.handle.net/11336/2535
identifier_str_mv Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Torres Vega, Juan J.; et al.; Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters; American Chemical Society; Journal of Physical Chemistry A; 117; 48; 11-2013; 12953-12958
1089-5639
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4081228
info:eu-repo/semantics/altIdentifier/doi/DOI:10.1021/jp4081228
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv 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
_version_ 1844613705086533632
score 13.070432

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