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Title: | Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials |
Author: | 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 |
Keywords: | Anàlisi tèrmica Pi (Nombre) Radicals (Química) Thermal analysis Pi (Number) Radicals (Chemistry) |
Issue Date: | 28-Apr-2020 |
Publisher: | Royal Society of Chemistry |
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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1039/d0tc00634c |
It is part of: | Journal of Materials Chemistry C, 2020, vol. 8, num. 16, p. 5437-5448 |
URI: | http://hdl.handle.net/2445/175839 |
Related resource: | https://doi.org/10.1039/d0tc00634c |
ISSN: | 2050-7526 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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708711.pdf | 6.29 MB | Adobe PDF | View/Open |
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