Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/122686
COMPARTIR / EXPORTAR:
SHARE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Campo, Javier | - |
dc.contributor.author | Luzón, Javier | - |
dc.contributor.author | Cañadillas-Delgado, Laura | - |
dc.contributor.author | Palacio, Fernando | - |
dc.date.accessioned | 2015-09-25T12:19:35Z | - |
dc.date.available | 2015-09-25T12:19:35Z | - |
dc.date.issued | 2014 | - |
dc.identifier.citation | IUCr 2014 | - |
dc.identifier.uri | http://hdl.handle.net/10261/122686 | - |
dc.description | Resumen del trabajo presentado al: "23rd Congress and General Assembly of the International Union of Crystallography" celebrado en Montreal (Canadá) del 5 al 12 de agosto de 2014.-- et al. | - |
dc.description.abstract | Purely organic magnets, materials with spontaneous magnetization despite no containing magnetic ions, are very promising for technological applications due to their peculiar properties as flexibility, lightness or even biocompatibility. Most of the published purely organic magnets are free radical compounds. One of the most important difficulties in order to get spontaneous magnetization in such materials is that magnetic interactions among free radicals are usually antiferromagnetic and, in addition, ferromagnetic interactions are weaker than the antiferromagnetic ones. A possible strategy to overcome this issue is the use of triradical molecules with total spin S=1/2. In this case, an adequate packing of the triradical molecules can give place to antiferromagnetic interactions between regions with positive spin density and regions with negative spin density of two close molecules. This antiferromagnetic interaction between regions with opposite spin density would result in an overall ferromagnetic interaction between the two close triradicals. With this idea in mind we have performed an study of the spin density distribution and of the intramolecular and intermolecular magnetic interactions of the triradical compound 2-[3’,5’-bis(Ntert-butylaminoxyl)phenyl]-4,4,5,5-tetramethyl-4,5-dihydro-1-Himidazol-1-oxyl-3-oxide, containing two N-tert-butyl aminoxyls and a nitronyl nitroxide groups. Combination of experimental data from a polarized neutron diffraction experiment and ab initio calculations (DFT) has allowed us to obtain the spin density distribution. In addition, the intramolecular and intermolecular magnetic interactions have been computed by ab initio quantum chemistry methods. The values for the intramolecular interactions confirm the S=1/2 ground state of the triradical. As for the intermolecular interactions, the two strongest ones are ferromagnetic, what is in agreement with the overlapping of regions with opposite spin density of the two interacting triradicals. These results support the strategy of using triradical molecules for obtaining purely organic magnets with higher magnetic transition ordering temperatures since is easier to obtain ferromagnetic interactions between the radicals and these interactions, having an antiferromagnetic origin, can be stronger than typical ferromagnetic interactions between radicals. | - |
dc.rights | closedAccess | - |
dc.title | Purely organic magnets: How to get ferromagnetic interactions | - |
dc.type | comunicación de congreso | - |
dc.date.updated | 2015-09-25T12:19:35Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.relation.csic | Sí | - |
dc.type.coar | http://purl.org/coar/resource_type/c_5794 | es_ES |
item.openairetype | comunicación de congreso | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | none | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
Aparece en las colecciones: | (ICMA) Comunicaciones congresos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
Page view(s)
242
checked on 27-mar-2024
Download(s)
104
checked on 27-mar-2024
Google ScholarTM
Check
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.