dc.creator | Zapata Rivera, J. | es |
dc.creator | Sánchez de Armas, María Rocío | es |
dc.creator | Jiménez Calzado, Carmen | es |
dc.date.accessioned | 2022-03-24T09:38:45Z | |
dc.date.available | 2022-03-24T09:38:45Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | Zapata Rivera, J., Sánchez de Armas, M.R. y Jiménez Calzado, C. (2019). Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal. Dalton Transactions, 48 (36), 13789-13798. | |
dc.identifier.issn | 1477-9226 | es |
dc.identifier.issn | 1477-9234 | es |
dc.identifier.uri | https://hdl.handle.net/11441/131236 | |
dc.description.abstract | The BPY[Ni(dmit)2]2 molecular crystal synthesized by Naito and coworkers (J. Am. Chem. Soc., 2012, 134, 18656) was characterized as a photo-magnetic-conductor. This crystal is a nonmagnetic semiconductor in the dark and becomes a magnetic conductor after UV irradiation. This work analyzes the key ingredients of the observed photomagnetism and photoconduction by means of wavefunction-based calculations on selected fragments and periodic calculations on the whole crystal. Our results demonstrate that UV-Vis light induces charge transfer processes between the closest [Ni(dmit)2]− and BPY2+ units, that introduce unpaired electrons on the unoccupied orbitals of the BPY cations. Since the conduction bands present a strong mixing of BPY and Ni(dmit)2, the optically activated anion–cation charge transfer enhances the conductivity. The photoinduced (BPY2+)* radicals can indeed interact with the close Ni(dmit)2 units, with non-negligible spin–spin magnetic couplings, which are responsible for the changes induced by the irradiation on the temperature dependence of the magnetic susceptibility. | es |
dc.description.sponsorship | Ministerio de Economía y Competitividad de España y fondos FEDER. CTQ-2015-69019-P | es |
dc.format | application/pdf | es |
dc.format.extent | 10 p. | es |
dc.language.iso | eng | es |
dc.publisher | Royal Society of Chemistry | es |
dc.relation.ispartof | Dalton Transactions, 48 (36), 13789-13798. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | CTQ-2015-69019-P | es |
dc.relation.publisherversion | DOI https://doi.org/10.1039/C9DT03102B | es |
dc.identifier.doi | 10.1039/C9DT03102B | es |
dc.journaltitle | Dalton Transactions | es |
dc.publication.volumen | 48 | es |
dc.publication.issue | 36 | es |
dc.publication.initialPage | 13789 | es |
dc.publication.endPage | 13798 | es |
dc.contributor.funder | Ministerio de Economía y Competitividad (MINECO). España | es |
dc.contributor.funder | European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER) | es |