Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/175839
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Francese, Tommaso | - |
dc.contributor.author | Vela Llausí, Sergi | - |
dc.contributor.author | Deumal i Solé, Mercè | - |
dc.contributor.author | Mota Valeri, Fernando | - |
dc.contributor.author | Novoa Vide, Juan J. | - |
dc.contributor.author | Camellone, Matteo Farnesi | - |
dc.contributor.author | Fabris, Stefano | - |
dc.contributor.author | Havenith, Remco W. A. | - |
dc.contributor.author | Broer, Ria | - |
dc.contributor.author | Ribas Ariño, Jordi | - |
dc.date.accessioned | 2021-03-26T12:51:32Z | - |
dc.date.available | 2021-04-28T05:10:25Z | - |
dc.date.issued | 2020-04-28 | - |
dc.identifier.issn | 2050-7526 | - |
dc.identifier.uri | http://hdl.handle.net/2445/175839 | - |
dc.description.abstract | Materials based on regular π-stacks of planar organic radicals are intensively pursued by virtue of their technologically relevant properties. Yet, these π-stacks are commonly unstable against π-dimerization. In this computational study, we reveal that regular π-stacks of planar dithiazolyl radicals can be rendered stable, in some range of temperatures, via two different mechanisms. When the radicals of a π-stack are both longitudinally and latitudinally slipped with respect to each other, the corresponding regular π-stacked configuration is associated with a locally stable minimum in the potential energy surface of the system. Conversely, those regular π-stacks in which radicals are latitudinally slipped with respect to each other are stable as a result of a dynamic interconversion between two degenerate dimerized configurations. The existence of two stabilization mechanisms, which can be traced back to the bonding properties of isolated π-dimers, translates into two different ways of exploiting spin-Peierls-like transitions in switchable dithiazolyl-based materials. | - |
dc.format.extent | 12 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1039/d0tc00634c | - |
dc.relation.ispartof | Journal of Materials Chemistry C, 2020, vol. 8, num. 16, p. 5437-5448 | - |
dc.relation.uri | https://doi.org/10.1039/d0tc00634c | - |
dc.rights | (c) Francese, Tommaso et al., 2020 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Anàlisi tèrmica | - |
dc.subject.classification | Pi (Nombre) | - |
dc.subject.classification | Radicals (Química) | - |
dc.subject.other | Thermal analysis | - |
dc.subject.other | Pi (Number) | - |
dc.subject.other | Radicals (Chemistry) | - |
dc.title | Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 708711 | - |
dc.date.updated | 2021-03-26T12:51:33Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/642294/EU//TCCM | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
708711.pdf | 6.29 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.