Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding

This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close relation...

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Autores: Lobayan, Rosana Maria, Bochicchio, Roberto Carlos, Torres, Alicia Ines, Lain, Luis
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2011
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/57009
Acceso en línea:http://hdl.handle.net/11336/57009
Access Level:acceso abierto
Palabra clave:Electron Deficient
Two-Electron Three-Center Bonds
Complex Patterns
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bondingLobayan, Rosana MariaBochicchio, Roberto CarlosTorres, Alicia InesLain, LuisElectron DeficientTwo-Electron Three-Center BondsComplex PatternsElectronic Structurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close relationship observed between the critical points of this quantity and the localization of the electron cloud allows us to characterize the nonclassical bonding patterns of these systems. The obtained results confirm the suitability of the local rule to detect three-center two-electron bonds, which was conjectured in our previous study on boron hydrides. © 2011 American Chemical Society.Fil: Lobayan, Rosana Maria. Universidad de la Cuenca del Plata; ArgentinaFil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Torres, Alicia Ines. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;American Chemical Society2011-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/57009Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Torres, Alicia Ines; Lain, Luis; Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding; American Chemical Society; Journal of Chemical Theory and Computation; 7; 4; 7-2011; 979-9871549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct100753qinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:42:11Zoai:ri.conicet.gov.ar:11336/57009instacron: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:34982024-05-08 13:42:11.502CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
spellingShingle Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
Lobayan, Rosana Maria
Electron Deficient
Two-Electron Three-Center Bonds
Complex Patterns
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_full Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_fullStr Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_full_unstemmed Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_sort Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
dc.creator.none.fl_str_mv Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Torres, Alicia Ines
Lain, Luis
author Lobayan, Rosana Maria
author_facet Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Torres, Alicia Ines
Lain, Luis
author_role author
author2 Bochicchio, Roberto Carlos
Torres, Alicia Ines
Lain, Luis
author2_role author
author
author
dc.subject.none.fl_str_mv Electron Deficient
Two-Electron Three-Center Bonds
Complex Patterns
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic Electron Deficient
Two-Electron Three-Center Bonds
Complex Patterns
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close relationship observed between the critical points of this quantity and the localization of the electron cloud allows us to characterize the nonclassical bonding patterns of these systems. The obtained results confirm the suitability of the local rule to detect three-center two-electron bonds, which was conjectured in our previous study on boron hydrides. © 2011 American Chemical Society.
publishDate 2011
dc.date.none.fl_str_mv 2011-07
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/11336/57009
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Torres, Alicia Ines; Lain, Luis; Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding; American Chemical Society; Journal of Chemical Theory and Computation; 7; 4; 7-2011; 979-987
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/57009
identifier_str_mv Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Torres, Alicia Ines; Lain, Luis; Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding; American Chemical Society; Journal of Chemical Theory and Computation; 7; 4; 7-2011; 979-987
1549-9618
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/ct100753q
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
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15,811543

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