2026-04-28T16:24:27Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/75382023-04-18T11:15:39Zcom_10259_4363com_10259_5086com_10259_2604com_10259_3596col_10259_4364col_10259_3597
Jiménez Pérez, Alondra
789
600
0000-0001-7157-0674
Marcos-Gómez, Sara
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600
Madariaga, Gotzon
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600
Zapico, Manuel
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600
Vitoria, Pablo
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600
Tercero, Javier
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600
Torres, M. Begoña
eb84072d-d9ca-438f-912b-5e202cce07ef
600
Lezama, Luis
9b1ac1a2-e0b6-4d1f-afe9-c7c94f068da9
600
Cuevas Vicario, José Vicente
137
600
0000-0002-2421-1529
Etxebarria, Íñigo
fb3a1fe5-fad4-4ccb-be34-21f022b70650
600
García Tojal, Javier
221
600
0000-0003-3816-0483
2023-03-13T12:16:13Z
2023-03-13T12:16:13Z
2023-01
http://hdl.handle.net/10259/7538
10.3390/inorganics11010031
2304-6740
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.
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.
application/pdf
eng
MDPI
Inorganics. 2023, V. 11, n. 1, 31
https://doi.org/10.3390/inorganics11010031
info:eu-repo/grantAgreement/EC/H2020/953152/EU/Development and scaled Implementation of sAfe by design tools and Guidelines for multicOmponent aNd hArn nanomateriaLs/DIAGONAL/
info: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/
info: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/
info: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/
info: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/
info:eu-repo/grantAgreement/Fundación Bancaria Caixa d'Estalvis i Pensions de Barcelona//2020%2F00062%2F001/
info: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/
info:eu-repo/grantAgreement/Gobierno Vasco//IT1458-22/
Atribución 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
Chloro
Coordination chemistry
Copper
Density functional theory
Iodo
Structure
Thiosemicarbazone
Bioquímica
Química inorgánica
Biochemistry
Chemistry, Inorganic
Thiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Coupling
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Inorganics
11
1
THUMBNAIL
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MD5
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LICENSE
license.txt
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text/plain; charset=utf-8
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ORIGINAL
Jimenez-inorganics_2023.pdf
Jimenez-inorganics_2023.pdf
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10259/7538
oai:riubu.ubu.es:10259/7538
2023-04-18 13:15:39.03
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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