Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions

Autores
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Two-electron three-center bonding interactions in organic ions like methonium (CH + 5 ), ethonium (C2H + 7 ), and protonated alkanes n−C4H + 11 isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.
Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bochicchio, Roberto Carlos. 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; Argentina
Materia
Density matrix theory
Population analysis
Electron correlation
Two-electron three-center bonds
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:11336/32207
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactionsLobayan, Rosana MariaBochicchio, Roberto CarlosDensity matrix theoryPopulation analysisElectron correlationTwo-electron three-center bondshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Two-electron three-center bonding interactions in organic ions like methonium (CH + 5 ), ethonium (C2H + 7 ), and protonated alkanes n−C4H + 11 isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bochicchio, Roberto Carlos. 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; ArgentinaAmerican Institute of Physics2014-05info: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/11336/32207Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions; American Institute of Physics; Journal of Chemical Physics; 140; 17; 5-2014; 1-12; 1743020021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4873547info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4873547info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:54:23Zoai:ri.conicet.gov.ar:11336/32207instacron: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 14:54:23.443CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
title Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
spellingShingle Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
Lobayan, Rosana Maria
Density matrix theory
Population analysis
Electron correlation
Two-electron three-center bonds
title_short Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
title_full Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
title_fullStr Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
title_full_unstemmed Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
title_sort Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
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 Density matrix theory
Population analysis
Electron correlation
Two-electron three-center bonds
topic Density matrix theory
Population analysis
Electron correlation
Two-electron three-center bonds
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Two-electron three-center bonding interactions in organic ions like methonium (CH + 5 ), ethonium (C2H + 7 ), and protonated alkanes n−C4H + 11 isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.
Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bochicchio, Roberto Carlos. 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; Argentina
description Two-electron three-center bonding interactions in organic ions like methonium (CH + 5 ), ethonium (C2H + 7 ), and protonated alkanes n−C4H + 11 isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
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/11336/32207
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions; American Institute of Physics; Journal of Chemical Physics; 140; 17; 5-2014; 1-12; 174302
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32207
identifier_str_mv Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions; American Institute of Physics; Journal of Chemical Physics; 140; 17; 5-2014; 1-12; 174302
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4873547
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4873547
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 American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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
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score 12.891075

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