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DC Field | Value | Language |
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dc.contributor.author | Fumanal Quintana, María | - |
dc.contributor.author | Deumal i Solé, Mercè | - |
dc.date.accessioned | 2017-12-22T09:01:16Z | - |
dc.date.available | 2017-12-22T09:01:16Z | - |
dc.date.issued | 2016-08-14 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/2445/118852 | - |
dc.description.abstract | Semiquinone-bridged bisdithiazolyl-based radicals (XBBO) are appealing purely organic magnetic building blocks for the synthesis of new functional materials. Remarkably, for the phenyl-derivative PhBBO, the rationalization of its magnetism becomes a proof of concept that DFT can dramatically fail to evaluate JAB magnetic interactions between purely organic radical pairs. Instead, wavefunction-based methods are required. Once JAB's are fully characterized, the magnetic topology of PhBBO is disclosed to consist of ferromagnetic FM π-stacks that are very weakly coupled (by FM and AFM JAB interactions). The magnetic susceptibility χT(T) and magnetization M(H) of PhBBO are then calculated using a first-principles bottom-up approach. The study of the unit cell contraction upon cooling from room temperature to zero-Kelvin is relevant to propose a suitable model for the phase transition that occurs at 4.5 K. A simplistic picture tells us that the antiparallel-aligned 1D-FM-chains convert into domains of weakly either FM- or AFM-coupled 1D-FM-chains. Accordingly, the presence of these domains may introduce geometrical spin frustration below 4.5 K. | - |
dc.format.extent | 12 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1039/c6cp02699k | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics, 2016, vol. 18, num. 30, p. 20738-20749 | - |
dc.relation.uri | https://doi.org/10.1039/c6cp02699k | - |
dc.rights | cc-by (c) Fumanal Quintana, María et al., 2016 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Magnetisme | - |
dc.subject.classification | Radicals (Química) | - |
dc.subject.classification | Compostos orgànics | - |
dc.subject.other | Magnetism | - |
dc.subject.other | Radicals (Chemistry) | - |
dc.subject.other | Organic compounds | - |
dc.title | The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 669589 | - |
dc.date.updated | 2017-12-22T09:01:16Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 27412491 | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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669589.pdf | 3.82 MB | Adobe PDF | View/Open |
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