Structural dependence of magnetic exchange coupling parameters in transition-metal complexes

Autores
Melo, Juan Ignacio; Phillips, Jordan J.; Peralta, Juan E.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Magnetic exchange coupling parameters are routinely calculated within same structures for high- and low-spin states, neglecting structural relaxations and temperature effects present in measurements. To estimate these effects, we calculate magnetic couplings in a set of transition-metal complexes by relaxing the high-spin and broken-symmetry structures and taking into account the zero-point energies for both spin configurations. Structural relaxations slightly worsen results relative to experimental values, while zero-temperature ro-vibrational effects slightly improve calculated couplings. Because the complexes considered here are the gas-phase structures of the crystal units, our results can be regarded as an upper-bound for relaxation effects in the crystal-phase.
Fil: Melo, Juan Ignacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
Fil: Phillips, Jordan J.. Central Michigan University; Estados Unidos
Fil: Peralta, Juan E.. Central Michigan University; Estados Unidos
Materia
Magnetic
Exchange
Coupling
Transition Metal Complexes
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:11336/2365
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2365
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural dependence of magnetic exchange coupling parameters in transition-metal complexesMelo, Juan IgnacioPhillips, Jordan J.Peralta, Juan E.MagneticExchangeCouplingTransition Metal Complexeshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Magnetic exchange coupling parameters are routinely calculated within same structures for high- and low-spin states, neglecting structural relaxations and temperature effects present in measurements. To estimate these effects, we calculate magnetic couplings in a set of transition-metal complexes by relaxing the high-spin and broken-symmetry structures and taking into account the zero-point energies for both spin configurations. Structural relaxations slightly worsen results relative to experimental values, while zero-temperature ro-vibrational effects slightly improve calculated couplings. Because the complexes considered here are the gas-phase structures of the crystal units, our results can be regarded as an upper-bound for relaxation effects in the crystal-phase.Fil: Melo, Juan Ignacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; ArgentinaFil: Phillips, Jordan J.. Central Michigan University; Estados UnidosFil: Peralta, Juan E.. Central Michigan University; Estados UnidosElsevier2013-02-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2365Melo, Juan Ignacio; Phillips, Jordan J.; Peralta, Juan E.; Structural dependence of magnetic exchange coupling parameters in transition-metal complexes; Elsevier; Chemical Physics Letters; 557; 5-2-2013; 110-1130009-2614enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261412014327info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.12.013info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:25:26Zoai:ri.conicet.gov.ar:11336/2365instacron: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:34982025-10-22 11:25:26.663CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
title Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
spellingShingle Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
Melo, Juan Ignacio
Magnetic
Exchange
Coupling
Transition Metal Complexes
title_short Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
title_full Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
title_fullStr Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
title_full_unstemmed Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
title_sort Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
dc.creator.none.fl_str_mv Melo, Juan Ignacio
Phillips, Jordan J.
Peralta, Juan E.
author Melo, Juan Ignacio
author_facet Melo, Juan Ignacio
Phillips, Jordan J.
Peralta, Juan E.
author_role author
author2 Phillips, Jordan J.
Peralta, Juan E.
author2_role author
author
dc.subject.none.fl_str_mv Magnetic
Exchange
Coupling
Transition Metal Complexes
topic Magnetic
Exchange
Coupling
Transition Metal Complexes
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Magnetic exchange coupling parameters are routinely calculated within same structures for high- and low-spin states, neglecting structural relaxations and temperature effects present in measurements. To estimate these effects, we calculate magnetic couplings in a set of transition-metal complexes by relaxing the high-spin and broken-symmetry structures and taking into account the zero-point energies for both spin configurations. Structural relaxations slightly worsen results relative to experimental values, while zero-temperature ro-vibrational effects slightly improve calculated couplings. Because the complexes considered here are the gas-phase structures of the crystal units, our results can be regarded as an upper-bound for relaxation effects in the crystal-phase.
Fil: Melo, Juan Ignacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
Fil: Phillips, Jordan J.. Central Michigan University; Estados Unidos
Fil: Peralta, Juan E.. Central Michigan University; Estados Unidos
description Magnetic exchange coupling parameters are routinely calculated within same structures for high- and low-spin states, neglecting structural relaxations and temperature effects present in measurements. To estimate these effects, we calculate magnetic couplings in a set of transition-metal complexes by relaxing the high-spin and broken-symmetry structures and taking into account the zero-point energies for both spin configurations. Structural relaxations slightly worsen results relative to experimental values, while zero-temperature ro-vibrational effects slightly improve calculated couplings. Because the complexes considered here are the gas-phase structures of the crystal units, our results can be regarded as an upper-bound for relaxation effects in the crystal-phase.
publishDate 2013
dc.date.none.fl_str_mv 2013-02-05
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/11336/2365
Melo, Juan Ignacio; Phillips, Jordan J.; Peralta, Juan E.; Structural dependence of magnetic exchange coupling parameters in transition-metal complexes; Elsevier; Chemical Physics Letters; 557; 5-2-2013; 110-113
0009-2614
url http://hdl.handle.net/11336/2365
identifier_str_mv Melo, Juan Ignacio; Phillips, Jordan J.; Peralta, Juan E.; Structural dependence of magnetic exchange coupling parameters in transition-metal complexes; Elsevier; Chemical Physics Letters; 557; 5-2-2013; 110-113
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/S0009261412014327
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.12.013
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
publisher.none.fl_str_mv Elsevier
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_ 1846781803460820992
score 12.982451

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