Thiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Coupling
dc.contributor.author | Jiménez Pérez, Alondra | |
dc.contributor.author | Marcos Gómez, Sara | |
dc.contributor.author | Madariaga Menéndez, Gotzon | |
dc.contributor.author | Zapico, Manuel | |
dc.contributor.author | Vitoria, Pablo | |
dc.contributor.author | Tercero, Javier | |
dc.contributor.author | Torres, M. Begoña | |
dc.contributor.author | Lezama Diago, Luis María | |
dc.contributor.author | Cuevas, José Vicente | |
dc.contributor.author | Etxebarria Altzaga, Iñigo | |
dc.contributor.author | García Tojal, Javier | |
dc.date.accessioned | 2023-01-24T15:38:40Z | |
dc.date.available | 2023-01-24T15:38:40Z | |
dc.date.issued | 2023-01-03 | |
dc.identifier.citation | Inorganics 11(1) : (2023) // Article ID 31 | es_ES |
dc.identifier.issn | 2304-6740 | |
dc.identifier.uri | http://hdl.handle.net/10810/59446 | |
dc.description.abstract | Experimental 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.sponsorship | This 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.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/953152 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIU/RED2018-102471-T | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIU/PGC2018-093745-B-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2019-111215RB-100 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.subject | chloro | es_ES |
dc.subject | coordination chemistry | es_ES |
dc.subject | copper | es_ES |
dc.subject | density functional theory | es_ES |
dc.subject | iodo | es_ES |
dc.subject | structure | es_ES |
dc.subject | thiosemicarbazone | es_ES |
dc.title | Thiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Coupling | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.date.updated | 2023-01-20T14:22:54Z | |
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.publisherversion | https://www.mdpi.com/2304-6740/11/1/31 | es_ES |
dc.identifier.doi | 10.3390/inorganics11010031 | |
dc.contributor.funder | European Commission | |
dc.departamentoes | Física | |
dc.departamentoes | Química Orgánica e Inorgánica | |
dc.departamentoeu | Fisika | |
dc.departamentoeu | Kimika Organikoa eta Ez-Organikoa |
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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/).