dc.creator | Sánchez de Armas, María Rocío | es |
dc.creator | Arias Olivares, Nelson David | es |
dc.creator | Jiménez Calzado, Carmen | es |
dc.date.accessioned | 2024-01-18T08:18:50Z | |
dc.date.available | 2024-01-18T08:18:50Z | |
dc.date.issued | 2023-06 | |
dc.identifier.citation | Sánchez de Armas, M.R., Arias Olivares, N.D. y Jiménez Calzado, C. (2023). Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks. Materials Today Chemistry, 30, 101489. https://doi.org/10.1016/j.mtchem.2023.101489. | |
dc.identifier.issn | 2468-5194 | es |
dc.identifier.uri | https://hdl.handle.net/11441/153549 | |
dc.description.abstract | Guest molecules in the 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks modulate
the magnetic properties of the host, modifying the spin state, transition temperature, width of the
hysteresis loop and are responsible for the occurrence of a single-step or multistep spin transition. In this
work we explore the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates with
formula {Fe(bpb)[Pt(CN)4]},2G. We use a computational strategy based on DFT periodic calculations on
the whole system, CASSCF/NEVPT2 calculations on single metal fragments and plots of the reduced
density gradients to identify and quantify the dominant effects governing the occurrence of one-step or
two-step spin transitions in these systems. Our results inform about the strength of the ligand field
around Fe sites, the relative stability of the different spin states, the amplitude and nature of the hostguest
and guest-guest interactions, and the role of the vibronic effects on the SCO properties of
Hofmann-type FeII clathrates. | es |
dc.description.sponsorship | Consejería de Economía, Conocimiento, Empresas y Universidad (Junta de Andalucía) | es |
dc.description.sponsorship | European Regional Development Fund (ERDF) under “Programa Operativo FEDER 2014e2020” | es |
dc.format | application/pdf | es |
dc.format.extent | 11 p. | es |
dc.language.iso | eng | es |
dc.publisher | Elsevier | es |
dc.relation.ispartof | Materials Today Chemistry, 30, 101489. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks | 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 | US1380922 | es |
dc.relation.publisherversion | https://dx.doi.org/10.1016/j.mtchem.2023.101489 | es |
dc.identifier.doi | 10.1016/j.mtchem.2023.101489 | es |
dc.journaltitle | Materials Today Chemistry | es |
dc.publication.volumen | 30 | es |
dc.publication.initialPage | 101489 | es |
dc.contributor.funder | Junta de Andalucía | es |
dc.contributor.funder | European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER) | es |