Large magnetic anisotropy in mononuclear metal complexes

This review examines mononuclear metal complexes with high magnetic anisotropy and the theoretical approaches used to rationalize their magnetic properties. Electronic structure calculations based on CASSCF (or CASPT2/NEVPT2) methods provide a quantitative agreement of the zero- field splitting para...

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Detalles Bibliográficos
Autores: Gómez Coca, Silvia, Aravena Ponce, Daniel Alejandro, Morales, Roser, Ruiz Sabín, Eliseo
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2015
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/154551
Acceso en línea:https://hdl.handle.net/2445/154551
Access Level:acceso abierto
Palabra clave:Anisotropia
Magnetisme
Imants
Anisotropy
Magnetism
Magnets
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spelling Large magnetic anisotropy in mononuclear metal complexesGómez Coca, SilviaAravena Ponce, Daniel AlejandroMorales, RoserRuiz Sabín, EliseoAnisotropiaMagnetismeImantsAnisotropyMagnetismMagnetsThis review examines mononuclear metal complexes with high magnetic anisotropy and the theoretical approaches used to rationalize their magnetic properties. Electronic structure calculations based on CASSCF (or CASPT2/NEVPT2) methods provide a quantitative agreement of the zero- field splitting parameters either for mononuclear transition metal complexes or for equivalent lanthanide systems. To produce a more qualitative tool for predicting the magnetic anisotropy of metal complexes, we have developed a set of simple models. For transition metal systems, a simple model based on the splitting of the d orbitals, considering the coordination mode of the metal and its electronic configuration, is enough to qualitatively predict the system's magnetic anisotropy. A similar approach does not work with the f orbitals of the lanthanide complexes. As an alternative, we studied the electrostatic field generated by the ligands and found that this magnitude controls the shape and the orientation of the anisotropic electron density. This procedure allows us to rationalize and to predict whether the system will have a strong axial character, and also to determine the direction of the magnetic moment.Elsevier B.V.2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/154551Articles publicats en revistes (Química Inorgànica i Orgànica)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1016/j.ccr.2015.01.021Coordination Chemistry Reviews, 2015, vol. 289-290, p. 379-392https://doi.org/10.1016/j.ccr.2015.01.021(c) Elsevier B.V., 2015info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1545512026-05-27T06:46:51Z
dc.title.none.fl_str_mv Large magnetic anisotropy in mononuclear metal complexes
title Large magnetic anisotropy in mononuclear metal complexes
spellingShingle Large magnetic anisotropy in mononuclear metal complexes
Gómez Coca, Silvia
Anisotropia
Magnetisme
Imants
Anisotropy
Magnetism
Magnets
title_short Large magnetic anisotropy in mononuclear metal complexes
title_full Large magnetic anisotropy in mononuclear metal complexes
title_fullStr Large magnetic anisotropy in mononuclear metal complexes
title_full_unstemmed Large magnetic anisotropy in mononuclear metal complexes
title_sort Large magnetic anisotropy in mononuclear metal complexes
dc.creator.none.fl_str_mv Gómez Coca, Silvia
Aravena Ponce, Daniel Alejandro
Morales, Roser
Ruiz Sabín, Eliseo
author Gómez Coca, Silvia
author_facet Gómez Coca, Silvia
Aravena Ponce, Daniel Alejandro
Morales, Roser
Ruiz Sabín, Eliseo
author_role author
author2 Aravena Ponce, Daniel Alejandro
Morales, Roser
Ruiz Sabín, Eliseo
author2_role author
author
author
dc.subject.none.fl_str_mv Anisotropia
Magnetisme
Imants
Anisotropy
Magnetism
Magnets
topic Anisotropia
Magnetisme
Imants
Anisotropy
Magnetism
Magnets
description This review examines mononuclear metal complexes with high magnetic anisotropy and the theoretical approaches used to rationalize their magnetic properties. Electronic structure calculations based on CASSCF (or CASPT2/NEVPT2) methods provide a quantitative agreement of the zero- field splitting parameters either for mononuclear transition metal complexes or for equivalent lanthanide systems. To produce a more qualitative tool for predicting the magnetic anisotropy of metal complexes, we have developed a set of simple models. For transition metal systems, a simple model based on the splitting of the d orbitals, considering the coordination mode of the metal and its electronic configuration, is enough to qualitatively predict the system's magnetic anisotropy. A similar approach does not work with the f orbitals of the lanthanide complexes. As an alternative, we studied the electrostatic field generated by the ligands and found that this magnitude controls the shape and the orientation of the anisotropic electron density. This procedure allows us to rationalize and to predict whether the system will have a strong axial character, and also to determine the direction of the magnetic moment.
publishDate 2015
dc.date.none.fl_str_mv 2015
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/154551
url https://hdl.handle.net/2445/154551
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1016/j.ccr.2015.01.021
Coordination Chemistry Reviews, 2015, vol. 289-290, p. 379-392
https://doi.org/10.1016/j.ccr.2015.01.021
dc.rights.none.fl_str_mv (c) Elsevier B.V., 2015
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Elsevier B.V., 2015
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Articles publicats en revistes (Química Inorgànica i Orgànica)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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