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Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

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Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

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dc.contributor.author	Baldoví, José J.
dc.contributor.author	Duan, Yan
dc.contributor.author	Morales, Roser
dc.contributor.author	Gaita Ariño, Alejandro
dc.contributor.author	Ruiz, Eliseo
dc.contributor.author	Coronado Miralles, Eugenio
dc.date.accessioned	2021-05-07T07:05:38Z
dc.date.available	2021-05-08T04:45:05Z
dc.date.issued	2016	es_ES
dc.identifier.citation	José J. Baldoví, Yan Duan, Roser Morales, Alejandro Gaita‐Ariño, Eliseo Ruiz, Eugenio Coronado, Chemistry: A European Journal, 2016, 22(38), 13532-13539	es_ES
dc.identifier.uri	https://hdl.handle.net/10550/79233
dc.description.abstract	We report two new single‐ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D3 symmetry to test the predictive capabilities of complete active space ab initio methods (CASSCF and CASPT2) and the semiempirical radial effective charge (REC) model. Comparison of the theoretical predictions of the energy levels, wave functions and magnetic properties with detailed spectroscopic and magnetic characterisation is used to critically discuss the limitations of these theoretical approaches. The need for spectroscopic information for a reliable description of the properties of lanthanide SIMs is emphasised.	en_US
dc.description.abstract	We report two new single‐ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D3 symmetry to test the predictive capabilities of complete active space ab initio methods (CASSCF and CASPT2) and the semiempirical radial effective charge (REC) model. Comparison of the theoretical predictions of the energy levels, wave functions and magnetic properties with detailed spectroscopic and magnetic characterisation is used to critically discuss the limitations of these theoretical approaches. The need for spectroscopic information for a reliable description of the properties of lanthanide SIMs is emphasised.	es_ES
dc.language.iso	en	es_ES
dc.title	Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models	es_ES
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::QUÍMICA	es_ES
dc.identifier.doi	10.1002/chem.201601741	es_ES
dc.identifier.idgrec	114303	es_ES
dc.accrualmethod	-	es_ES
dc.embargo.terms	0 days	es_ES
dc.relation.projectID	SPINMOL	es_ES
dc.relation.projectID	ERC-CoG-647301 DECRESIM	es_ES
dc.relation.projectID	MAT2014-56143-R	es_ES
dc.relation.projectID	CTQ2014-52758-P	es_ES
dc.relation.projectID	CTQ2011-23861-C02-01	es_ES
dc.relation.projectID	CTQ2015-64579-C3-1-P	es_ES
dc.relation.projectID	MDM-2015-0538	es_ES