Amb motiu del tancament d'estiu, la validació de documents es reprendrà a partir del 28 d'agost de 2026. Disculpeu les molèsties.
Con motivo del cierre de verano, la validación de documentos se reanudará a partir del 28 de agosto de 2026. Disculpad las molestias
Due to the summer closure, document validation will resume starting August 28, 2026. We apologize for any inconvenience.

Files

708711.pdf (6.14 MB)

Document type

Article

Version

Accepted version

Publication date

2020-04-28

All rights reserved

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/175839

Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials

Journal Title

Authors

Director/Tutor

Journal ISSN

Volume Title

Related resource

https://doi.org/10.1039/d0tc00634c

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.

Subject

Anàlisi tèrmica, Pi (Nombre), Radicals (Química)

Subject (English)

Thermal analysis, Pi (Number), Radicals (Chemistry)

Citation

Collections

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

FRANCESE, Tommaso, et al. Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials. Journal of Materials Chemistry C. 2020. Vol. 8, num. 16, pags. 5437-5448. ISSN 2050-7526. [consulted: 15 of August of 2026]. Available at: https://hdl.handle.net/2445/175839

Export metadata

JSON - METS

Share record