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dc.contributor.authorDiaz Ortega, Ismael
dc.contributor.authorHerrera Martínez, Juan Manuel 
dc.contributor.authorReyes Carmona, Álvaro
dc.contributor.authorGalán Mascarós, Jose Ramón
dc.contributor.authorDey, Sourav
dc.contributor.authorNojiri, Hiroyuki
dc.contributor.authorRajaraman, Gopalan
dc.contributor.authorColacio Rodríguez, Enrique 
dc.date.accessioned2019-10-30T11:48:41Z
dc.date.available2019-10-30T11:48:41Z
dc.date.issued2018-11-08
dc.identifier.citationDíaz-Ortega IF, Herrera JM, Reyes Carmona Á, Galán-Mascarós JR, Dey S, Nojiri H, Rajaraman G and Colacio E (2018) A Chiral Bipyrimidine-Bridged Dy2 SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrier. Front. Chem. 6:537.es_ES
dc.identifier.urihttp://hdl.handle.net/10481/57618
dc.description.abstractChiral bipyrimidine-bridged dinuclear LnIII complexes of general formula [(μ-bipym){((+)-tfacam)3Ln}2] and [(μ-bipym){((-)-tfacam)3Ln}2], have been prepared from the assembly of Ln(AcO)3·nH2O (LnIII = Dy, Gd), (+)/(−)-3-(trifluoroacetyl)camphor enantiopure ligands ((+)/(-)-Htfacam) and bipyrimidine (bipym). The structure and chirality of these complexes have been supported by single-crystal X-Ray diffraction and circular dichroism. The study of the magnetic properties of the GdIII complexes revealed a very weak antiferromagnetic interaction between the GdIII ions through the bipyrimidine bridging ligand. Ab initio CASSCF calculations indicated that the ground Kramers doublet (KD) of both DyIII centers is almost purely axial with the anisotropy axis located close to the two tfacam−ligands at opposite sides of each DyIIIatom, which create an axial crystal field. In keeping with this, ac dynamic measurements indicated slow relaxation of the magnetization at zero field with Ueff = 55.1 K, a pre-exponential factor of τo = 2.17·10−6 s and τQTM = 8 μs. When an optimal dc field of 0.1 T is applied, QTM is quenched and Ueff increases to 75.9 K with τo = 6.16 × 10−7 s. The DyN2O8 coordination spheres and SMM properties of [(μ-bipym){((+)-tfacam)3Ln}2] and their achiral [(Dy(b-diketonate)3)2(μ-bpym)]analogous have been compared and a magneto-structural correlation has been established, which has been supported by theoretical calculations.es_ES
dc.description.sponsorshipID-O, JH, and EC are grateful to Ministerio de Economía y Competitividad (MINECO) for Project CTQ2014-56312-P, the Junta de Andalucía (FQM-195 and the Project of excellence P11-FQM-7756) and the University of Granada. A part of this work has been made at HFLSM, IMR, Tohoku University. IDO also acknowledges support by COLABS. GR would like to thank SERB (EMR/2014/000247) for financial support. SDthanks UGC for Senior Research Fellowship. AC thanks the Marie Curie COFUND Action from the European Commission for co-financing his postdoctoral fellowship.es_ES
dc.language.isoenges_ES
dc.publisherFrontiers Mediaes_ES
dc.rightsAtribución 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjectBipyrimidine-bridgedes_ES
dc.subjectAb initio calculationses_ES
dc.subjectMagnetic propertieses_ES
dc.subjectDiketonateses_ES
dc.titleA Chiral Bipyrimidine-Bridged Dy2 SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrieres_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES
dc.identifier.doi10.3389/fchem.2018.00537


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Atribución 3.0 España
Except where otherwise noted, this item's license is described as Atribución 3.0 España