Determination of exchange coupling constants in linear polyradicals by means of local spins

Autores
Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oliva Enrich, Josep M.
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane CB11H12 • structural units. Linear polyradical structures obtained from these units connected by means of –CH2– bridges are described in terms of their energies and local spins. The resulting spin states of these chains have been mapped onto a phenomenological Heisenberg spin Hamiltonian, providing the evaluation of spin exchange coupling constants and performing an analysis of their transferability. The eigenvalues of this Hamiltonian allow one to determine the ground spin state and the suitable combinations of spin orientations of the magnetic sites. We prove that the minimal energy in all these systems corresponds to the highest-spin state.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. 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; Argentina
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina
Fil: Oliva Enrich, Josep M.. Consejo Superior de Investigaciones Científicas. Instituto de Química Física; España. Universite Pierre et Marie Curie; Francia
Materia
CARBORANES
HEISENBERG SPIN HAMILTONIAN
SPIN EXCHANGE COUPLING CONSTANTS
SPIN POPULATION
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:11336/52178
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Determination of exchange coupling constants in linear polyradicals by means of local spinsOña, Ofelia BeatrizAlcoba, Diego RicardoTorre, AliciaLain, LuisMassaccesi, Gustavo ErnestoOliva Enrich, Josep M.CARBORANESHEISENBERG SPIN HAMILTONIANSPIN EXCHANGE COUPLING CONSTANTSSPIN POPULATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane CB11H12 • structural units. Linear polyradical structures obtained from these units connected by means of –CH2– bridges are described in terms of their energies and local spins. The resulting spin states of these chains have been mapped onto a phenomenological Heisenberg spin Hamiltonian, providing the evaluation of spin exchange coupling constants and performing an analysis of their transferability. The eigenvalues of this Hamiltonian allow one to determine the ground spin state and the suitable combinations of spin orientations of the magnetic sites. We prove that the minimal energy in all these systems corresponds to the highest-spin state.Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. 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: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; ArgentinaFil: Oliva Enrich, Josep M.. Consejo Superior de Investigaciones Científicas. Instituto de Química Física; España. Universite Pierre et Marie Curie; FranciaSpringer2017-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/52178Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; et al.; Determination of exchange coupling constants in linear polyradicals by means of local spins; Springer; Theoretical Chemistry Accounts; 136; 3; 3-2017; 35,1/81432-881XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-017-2059-1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:55:45Zoai:ri.conicet.gov.ar:11336/52178instacron: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:34982025-09-03 09:55:45.44CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Determination of exchange coupling constants in linear polyradicals by means of local spins
title Determination of exchange coupling constants in linear polyradicals by means of local spins
spellingShingle Determination of exchange coupling constants in linear polyradicals by means of local spins
Oña, Ofelia Beatriz
CARBORANES
HEISENBERG SPIN HAMILTONIAN
SPIN EXCHANGE COUPLING CONSTANTS
SPIN POPULATION
title_short Determination of exchange coupling constants in linear polyradicals by means of local spins
title_full Determination of exchange coupling constants in linear polyradicals by means of local spins
title_fullStr Determination of exchange coupling constants in linear polyradicals by means of local spins
title_full_unstemmed Determination of exchange coupling constants in linear polyradicals by means of local spins
title_sort Determination of exchange coupling constants in linear polyradicals by means of local spins
dc.creator.none.fl_str_mv Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oliva Enrich, Josep M.
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oliva Enrich, Josep M.
author_role author
author2 Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oliva Enrich, Josep M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv CARBORANES
HEISENBERG SPIN HAMILTONIAN
SPIN EXCHANGE COUPLING CONSTANTS
SPIN POPULATION
topic CARBORANES
HEISENBERG SPIN HAMILTONIAN
SPIN EXCHANGE COUPLING CONSTANTS
SPIN POPULATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane CB11H12 • structural units. Linear polyradical structures obtained from these units connected by means of –CH2– bridges are described in terms of their energies and local spins. The resulting spin states of these chains have been mapped onto a phenomenological Heisenberg spin Hamiltonian, providing the evaluation of spin exchange coupling constants and performing an analysis of their transferability. The eigenvalues of this Hamiltonian allow one to determine the ground spin state and the suitable combinations of spin orientations of the magnetic sites. We prove that the minimal energy in all these systems corresponds to the highest-spin state.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. 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; Argentina
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina
Fil: Oliva Enrich, Josep M.. Consejo Superior de Investigaciones Científicas. Instituto de Química Física; España. Universite Pierre et Marie Curie; Francia
description This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane CB11H12 • structural units. Linear polyradical structures obtained from these units connected by means of –CH2– bridges are described in terms of their energies and local spins. The resulting spin states of these chains have been mapped onto a phenomenological Heisenberg spin Hamiltonian, providing the evaluation of spin exchange coupling constants and performing an analysis of their transferability. The eigenvalues of this Hamiltonian allow one to determine the ground spin state and the suitable combinations of spin orientations of the magnetic sites. We prove that the minimal energy in all these systems corresponds to the highest-spin state.
publishDate 2017
dc.date.none.fl_str_mv 2017-03
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/11336/52178
Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; et al.; Determination of exchange coupling constants in linear polyradicals by means of local spins; Springer; Theoretical Chemistry Accounts; 136; 3; 3-2017; 35,1/8
1432-881X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/52178
identifier_str_mv Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; et al.; Determination of exchange coupling constants in linear polyradicals by means of local spins; Springer; Theoretical Chemistry Accounts; 136; 3; 3-2017; 35,1/8
1432-881X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-017-2059-1
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 Springer
publisher.none.fl_str_mv Springer
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 13.13397

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