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dc.contributor.authorJiménez Pérez, Alondra
dc.contributor.authorMarcos Gómez, Sara
dc.contributor.authorMadariaga Menéndez, Gotzon ORCID
dc.contributor.authorZapico, Manuel
dc.contributor.authorVitoria, Pablo
dc.contributor.authorTercero, Javier
dc.contributor.authorTorres, M. Begoña
dc.contributor.authorLezama Diago, Luis María
dc.contributor.authorCuevas, José Vicente
dc.contributor.authorEtxebarria Altzaga, Iñigo ORCID
dc.contributor.authorGarcía Tojal, Javier
dc.date.accessioned2023-01-24T15:38:40Z
dc.date.available2023-01-24T15:38:40Z
dc.date.issued2023-01-03
dc.identifier.citationInorganics 11(1) : (2023) // Article ID 31es_ES
dc.identifier.issn2304-6740
dc.identifier.urihttp://hdl.handle.net/10810/59446
dc.description.abstractExperimental magnetic studies performed on the [{CuLX}2] system (HL = pyridine-2-carbaldehyde thiosemicarbazone, X = Cl−, Br−, I−) point to the larger electronegativity in X, the lower magnitude of the antiferromagnetic interactions. In order to confirm this and other trends observed and to dip into them, computational studies on the [{CuLX}2] (X = Cl− (1), I− (2)) compounds are here reported. The chemical and structural comparisons have been extended to the compounds obtained in acid medium. In this regard, chlorido ligands yield the [Cu(HL)Cl2]∙H2O (3) complex, whose crystal structure shows that thiosemicarbazone links as a tridentate chelate ligand to square pyramidal Cu(II) ions. On the other hand, iodido ligands provoke the formation of the [{Cu(H2L)I2}2] (4) derivative, which contains pyridine-protonated cationic H2L+ as a S-donor monodentate ligand bonded to Cu(I) ions. Crystallographic, infrared and electron paramagnetic resonance spectroscopic results are discussed. Computational calculations predict a greater stability for the chlorido species, containing both the neutral (HL) and anionic (L−) ligand. The theoretical magnetic studies considering isolated dimeric entities reproduce the sign and magnitude of the antiferromagnetism in 1, but no good agreement is found for compound 2. The sensitivity to the basis set and the presence of interdimer magnetic interactions are debated.es_ES
dc.description.sponsorshipThis research was funded by the European Union H2020-LC-SC3-2020-NZE-RES-CC, NMBP-16-2020-GA 953152 and DT-NMBP-04-2020 Projects, together with the Ministerio de Ciencia, Innovación y Universidades CTQ(QMC) RED2018-102471-T MultiMetDrugs Network (Spain), PGC2018-093745-B-I00 and PID2019-111215RB-100, Consejería de Educación of Junta de Castilla y León and FEDER BU049P20 and FUNDACION BANCARIA CAIXA D. ESTALVIS I PENSIONS DE BARCELONA 001. Ministerio de Ciencia e Innovación PID2019-106644GB-I00 and Gobierno Vasco IT1458-22.es_ES
dc.language.isoenges_ES
dc.publisherMDPIes_ES
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/953152es_ES
dc.relationinfo:eu-repo/grantAgreement/MICIU/RED2018-102471-Tes_ES
dc.relationinfo:eu-repo/grantAgreement/MICIU/PGC2018-093745-B-I00es_ES
dc.relationinfo:eu-repo/grantAgreement/MICINN/PID2019-111215RB-100es_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectchloroes_ES
dc.subjectcoordination chemistryes_ES
dc.subjectcopperes_ES
dc.subjectdensity functional theoryes_ES
dc.subjectiodoes_ES
dc.subjectstructurees_ES
dc.subjectthiosemicarbazonees_ES
dc.titleThiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Couplinges_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.date.updated2023-01-20T14:22:54Z
dc.rights.holder© 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/ 4.0/).es_ES
dc.relation.publisherversionhttps://www.mdpi.com/2304-6740/11/1/31es_ES
dc.identifier.doi10.3390/inorganics11010031
dc.contributor.funderEuropean Commission
dc.departamentoesFísica
dc.departamentoesQuímica Orgánica e Inorgánica
dc.departamentoeuFisika
dc.departamentoeuKimika Organikoa eta Ez-Organikoa


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© 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/ 4.0/).
Except where otherwise noted, this item's license is described as © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/ 4.0/).