Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case

Autores
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon–carbon headbridge sequence and the existence of 2e–3c complex patterns of bonding. The results clearly indicate that the system only possess 2e–2c patterns, including a true carbon–carbon headbridge bond and no 3c–2e complex patterns of bonding appear.
Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Bochicchio, Roberto Carlos. 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
Materia
Propellane
Topological Structure of Electron Density
Electronic Population Analysis
Electron Correlation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/2442
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2442
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane caseLobayan, Rosana MariaBochicchio, Roberto CarlosPropellaneTopological Structure of Electron DensityElectronic Population AnalysisElectron Correlationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon–carbon headbridge sequence and the existence of 2e–3c complex patterns of bonding. The results clearly indicate that the system only possess 2e–2c patterns, including a true carbon–carbon headbridge bond and no 3c–2e complex patterns of bonding appear.Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; ArgentinaFil: Bochicchio, Roberto Carlos. 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; ArgentinaElsevier Science2012-12-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2442Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case; Elsevier Science; Chemical Physics Letters; 557; 8-12-2012; 154-1580009-2614enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261412013991info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.11.093info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:18:37Zoai:ri.conicet.gov.ar:11336/2442instacron: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:34982025-10-15 15:18:38.175CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
spellingShingle Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
Lobayan, Rosana Maria
Propellane
Topological Structure of Electron Density
Electronic Population Analysis
Electron Correlation
title_short Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_full Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_fullStr Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_full_unstemmed Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_sort Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
dc.creator.none.fl_str_mv Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
author Lobayan, Rosana Maria
author_facet Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
author_role author
author2 Bochicchio, Roberto Carlos
author2_role author
dc.subject.none.fl_str_mv Propellane
Topological Structure of Electron Density
Electronic Population Analysis
Electron Correlation
topic Propellane
Topological Structure of Electron Density
Electronic Population Analysis
Electron Correlation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon–carbon headbridge sequence and the existence of 2e–3c complex patterns of bonding. The results clearly indicate that the system only possess 2e–2c patterns, including a true carbon–carbon headbridge bond and no 3c–2e complex patterns of bonding appear.
Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Bochicchio, Roberto Carlos. 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
description We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon–carbon headbridge sequence and the existence of 2e–3c complex patterns of bonding. The results clearly indicate that the system only possess 2e–2c patterns, including a true carbon–carbon headbridge bond and no 3c–2e complex patterns of bonding appear.
publishDate 2012
dc.date.none.fl_str_mv 2012-12-08
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/11336/2442
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case; Elsevier Science; Chemical Physics Letters; 557; 8-12-2012; 154-158
0009-2614
url http://hdl.handle.net/11336/2442
identifier_str_mv Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case; Elsevier Science; Chemical Physics Letters; 557; 8-12-2012; 154-158
0009-2614
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261412013991
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.11.093
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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_ 1846083335344881664
score 12.891075

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