DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates

Autores
Alborés, Pablo; Rentschler, Eva
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
DFT broken-symmetry calculations at the B3LYP level were carried out to evaluate the exchange coupling constants defined by the Heisenberg-Dirac-van Vleck spin Hamiltonian (HDvV), Ĥ = -2JŜaŜb, in a 1D chain of iron basic carboxylate cores [Fe3O(Piv)6(H2O)] bridged by dicyanamide, and two related trinuclear Fe3O moieties. The chain complex was modeled as two Fe3O units that preserve all features of the repetitive unit in the infinite real system. All geometries were taken from the crystallographic data previously reported. The obtained calculated values for the J constants are in good agreement with experimental results. The weak anti-ferromagnetic inter-Fe3O core interaction along the chain is also reasonably accounted by the calculations. This methodology appears as a useful tool in the theoretical evaluation of exchange coupling constants in 1D systems.
Fil: Alborés, Pablo. Johannes Gutenberg Universitat Mainz; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Rentschler, Eva. Johannes Gutenberg Universitat Mainz; Alemania
Materia
Basic Carboxylate
Broken-Symmetry
Density Functional Theory
Exchange Coupling
Magnetic Properties
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:11336/83708
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylatesAlborés, PabloRentschler, EvaBasic CarboxylateBroken-SymmetryDensity Functional TheoryExchange CouplingMagnetic Propertieshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1DFT broken-symmetry calculations at the B3LYP level were carried out to evaluate the exchange coupling constants defined by the Heisenberg-Dirac-van Vleck spin Hamiltonian (HDvV), Ĥ = -2JŜaŜb, in a 1D chain of iron basic carboxylate cores [Fe3O(Piv)6(H2O)] bridged by dicyanamide, and two related trinuclear Fe3O moieties. The chain complex was modeled as two Fe3O units that preserve all features of the repetitive unit in the infinite real system. All geometries were taken from the crystallographic data previously reported. The obtained calculated values for the J constants are in good agreement with experimental results. The weak anti-ferromagnetic inter-Fe3O core interaction along the chain is also reasonably accounted by the calculations. This methodology appears as a useful tool in the theoretical evaluation of exchange coupling constants in 1D systems.Fil: Alborés, Pablo. Johannes Gutenberg Universitat Mainz; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Rentschler, Eva. Johannes Gutenberg Universitat Mainz; AlemaniaPergamon-Elsevier Science Ltd2009-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/83708Alborés, Pablo; Rentschler, Eva; DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates; Pergamon-Elsevier Science Ltd; Polyhedron; 28; 9-10; 6-2009; 1912-19160277-5387CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S027753870800572Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.poly.2008.10.061info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:13:16Zoai:ri.conicet.gov.ar:11336/83708instacron: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 12:13:16.87CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
title DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
spellingShingle DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
Alborés, Pablo
Basic Carboxylate
Broken-Symmetry
Density Functional Theory
Exchange Coupling
Magnetic Properties
title_short DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
title_full DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
title_fullStr DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
title_full_unstemmed DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
title_sort DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
dc.creator.none.fl_str_mv Alborés, Pablo
Rentschler, Eva
author Alborés, Pablo
author_facet Alborés, Pablo
Rentschler, Eva
author_role author
author2 Rentschler, Eva
author2_role author
dc.subject.none.fl_str_mv Basic Carboxylate
Broken-Symmetry
Density Functional Theory
Exchange Coupling
Magnetic Properties
topic Basic Carboxylate
Broken-Symmetry
Density Functional Theory
Exchange Coupling
Magnetic Properties
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv DFT broken-symmetry calculations at the B3LYP level were carried out to evaluate the exchange coupling constants defined by the Heisenberg-Dirac-van Vleck spin Hamiltonian (HDvV), Ĥ = -2JŜaŜb, in a 1D chain of iron basic carboxylate cores [Fe3O(Piv)6(H2O)] bridged by dicyanamide, and two related trinuclear Fe3O moieties. The chain complex was modeled as two Fe3O units that preserve all features of the repetitive unit in the infinite real system. All geometries were taken from the crystallographic data previously reported. The obtained calculated values for the J constants are in good agreement with experimental results. The weak anti-ferromagnetic inter-Fe3O core interaction along the chain is also reasonably accounted by the calculations. This methodology appears as a useful tool in the theoretical evaluation of exchange coupling constants in 1D systems.
Fil: Alborés, Pablo. Johannes Gutenberg Universitat Mainz; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Rentschler, Eva. Johannes Gutenberg Universitat Mainz; Alemania
description DFT broken-symmetry calculations at the B3LYP level were carried out to evaluate the exchange coupling constants defined by the Heisenberg-Dirac-van Vleck spin Hamiltonian (HDvV), Ĥ = -2JŜaŜb, in a 1D chain of iron basic carboxylate cores [Fe3O(Piv)6(H2O)] bridged by dicyanamide, and two related trinuclear Fe3O moieties. The chain complex was modeled as two Fe3O units that preserve all features of the repetitive unit in the infinite real system. All geometries were taken from the crystallographic data previously reported. The obtained calculated values for the J constants are in good agreement with experimental results. The weak anti-ferromagnetic inter-Fe3O core interaction along the chain is also reasonably accounted by the calculations. This methodology appears as a useful tool in the theoretical evaluation of exchange coupling constants in 1D systems.
publishDate 2009
dc.date.none.fl_str_mv 2009-06
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/11336/83708
Alborés, Pablo; Rentschler, Eva; DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates; Pergamon-Elsevier Science Ltd; Polyhedron; 28; 9-10; 6-2009; 1912-1916
0277-5387
CONICET Digital
CONICET
url http://hdl.handle.net/11336/83708
identifier_str_mv Alborés, Pablo; Rentschler, Eva; DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates; Pergamon-Elsevier Science Ltd; Polyhedron; 28; 9-10; 6-2009; 1912-1916
0277-5387
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S027753870800572X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.poly.2008.10.061
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 Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 12.982451

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