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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/83708
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:40:47Zoai: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:34982025-09-29 10:40:47.775CONICET 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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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