Mostrar el registro sencillo del ítem
Magnetic interactions in thiazyl-based magnets: The role of the charge and spin densities
dc.contributor.author | Campo, Javier | |
dc.contributor.author | Alberola Catalán, Antonio | |
dc.contributor.author | Palacio, Fernando | |
dc.contributor.author | Luzon, Javier | |
dc.contributor.author | Goeta, Andres E. | |
dc.contributor.author | Rawson, Jeremy M. | |
dc.contributor.author | McIntyre, Garry J. | |
dc.date.accessioned | 2010-03-29T07:37:37Z | |
dc.date.available | 2010-03-29T07:37:37Z | |
dc.date.issued | 2008 | |
dc.identifier.issn | 01087673 | |
dc.identifier.uri | http://hdl.handle.net/10234/9853 | |
dc.description.abstract | The crystal structure of the organic radical p-O2NC6F4CNSSN was determined at 20 K through a single-crystal neutron-diffraction experiment. It crystallises in the tetragonal space group P41212, unchanged from a previous single-crystal X-ray diffraction experiment at 220 K although there are some changes in molecular geometry and intermolecular contacts arising from the contraction of the unit cell. Polarized neutron diffraction at 1.5 K revealed that the spin distribution is predominantly localised on the N and S atoms of the heterocyclic ring with a small negative spin density on the heterocyclic C atom. Spin populations determined using a multipolar analysis were -0.06, +0.25 and +0.28 on the C, N and S sites, respectively. These spin populations are in excellent agreement with both ab-initio DFT calculations (spin populations on the C, N and S sites of -0.07, 0.22 and 0.31, respectively) and cw-EPR studies which estimated the spin population on the N site as 0.24. The DFT calculated spin density revealed less than 1% spin delocalisation onto the perfluoroaryl ring, several orders of magnitude lower than the density on the heterocyclic ring. cw-ENDOR studies at both X-band (9 GHz) and Q-band (34 GHz) frequencies probed the spin populations at the two chemically distinct F atoms. These spin populations on the F atoms ortho and meta to the dithiadiazolyl ring are of magnitude 10-3 and 10-4 respectively. Additional high-resolution single-crystal X-ray diffraction studies at 100 K analysed within the atoms-in-molecules (AIM) framework gave detailed information on the charge density distribution | en |
dc.format.extent | C128-129 | |
dc.language.iso | eng | en |
dc.publisher | International Union of Crystallography | en |
dc.relation.isPartOfSeries | Acta crystallographica. Section A, Foundations of crystallography; núm. A64 | |
dc.rights.uri | http://rightsstatements.org/vocab/CNE/1.0/ | * |
dc.subject | Spin density | en |
dc.subject | Organic Ferromagnet | en |
dc.subject | Dithiadiazolyl | en |
dc.subject.other | Cristal·lografia -- Revistes | |
dc.title | Magnetic interactions in thiazyl-based magnets: The role of the charge and spin densities | en |
dc.type | info:eu-repo/semantics/article | en |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
Ficheros en el ítem
Este ítem aparece en la(s) siguiente(s) colección(ones)
-
QFA_Articles [826]
Articles de publicacions periòdiques