Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió acceptadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/175839
Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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.
Matèries
Matèries (anglès)
Citació
Citació
FRANCESE, Tommaso, VELA LLAUSÍ, Sergi, DEUMAL I SOLÉ, Mercè, MOTA VALERI, Fernando, NOVOA VIDE, Juan j., CAMELLONE, Matteo farnesi, FABRIS, Stefano, HAVENITH, Remco w. a., BROER, Ria, RIBAS ARIÑO, Jordi. Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials. _Journal of Materials Chemistry C_. 2020. Vol. 8, núm. 16, pàgs. 5437-5448. [consulta: 14 de gener de 2026]. ISSN: 2050-7526. [Disponible a: https://hdl.handle.net/2445/175839]