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dc.contributor.authorJiménez Pérez, Alondra 
dc.contributor.authorMarcos-Gómez, Sara
dc.contributor.authorMadariaga, Gotzon
dc.contributor.authorZapico, Manuel
dc.contributor.authorVitoria, Pablo
dc.contributor.authorTercero, Javier
dc.contributor.authorTorres, M. Begoña
dc.contributor.authorLezama, Luis
dc.contributor.authorCuevas Vicario, José Vicente 
dc.contributor.authorEtxebarria, Íñigo
dc.contributor.authorGarcía Tojal, Javier 
dc.date.accessioned2023-03-13T12:16:13Z
dc.date.available2023-03-13T12:16:13Z
dc.date.issued2023-01
dc.identifier.urihttp://hdl.handle.net/10259/7538
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.en
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.en
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherMDPIen
dc.relation.ispartofInorganics. 2023, V. 11, n. 1, 31en
dc.rightsAtribución 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectChloroen
dc.subjectCoordination chemistryen
dc.subjectCopperen
dc.subjectDensity functional theoryen
dc.subjectIodoen
dc.subjectStructureen
dc.subjectThiosemicarbazoneen
dc.subject.otherBioquímicaes
dc.subject.otherBiochemistryen
dc.subject.otherQuímica inorgánicaes
dc.subject.otherChemistry, Inorganicen
dc.titleThiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Couplingen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.3390/inorganics11010031es
dc.identifier.doi10.3390/inorganics11010031
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/953152/EU/Development and scaled Implementation of sAfe by design tools and Guidelines for multicOmponent aNd hArn nanomateriaLs/DIAGONAL/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RED2018-102471-T/ES/METALOFARMACOS MULTIFUNCIONALES PARA DIAGNOSIS Y TERAPIA/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-093745-B-I00/ES/ESTUDIO DE PRIMEROS PRINCIPIOS DE LAS PROPIEDADES ESTRUCTURALES Y ELECTRONICAS DE NANOMATERIALES Y SU REACTIVIDAD EN EL CONTEXTO DE VARIAS AREAS TECNOLOGICAS/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-111215RB-I00/ES/DESARROLLO DE NUEVOS SENSORES QUIMICOS PARA LA DETECCION RAPIDA Y SELECTIVA DE DISPOSITIVOS EXPLOSIVOS IMPROVISADOS/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/Junta de Castilla y León//BU049P20//Estrategias sintéticas sostenibles para la halogenación directa de nitrocompuestos y la preparación de electrolitos orgánicos para baterías de flujo redox/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/Fundación Bancaria Caixa d'Estalvis i Pensions de Barcelona//2020%2F00062%2F001/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106644GB-I00/ES/ESTRUCTURA Y PROPIEDADES FISICAS DE MATERIALES TOPOLOGICOS Y MATERIALES MAGNETICOS/es
dc.relation.projectIDinfo:eu-repo/grantAgreement/Gobierno Vasco//IT1458-22/es
dc.identifier.essn2304-6740
dc.journal.titleInorganicsen
dc.volume.number11es
dc.issue.number1es
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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