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

• Published in: Journal of materials chemistry. C, Materials for optical and electronic devices Vol. 8; no. 16; pp. 5437 - 5448
• Main Authors: Francese, Tommaso, Vela, Sergi, Deumal, Mercè, Mota, Fernando, Novoa, Juan J, Camellone, Matteo Farnesi, Fabris, Stefano, Havenith, Remco W. A, Broer, Ria, Ribas-Arino, Jordi
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 30.04.2020
• Subjects: Computer simulation; Configurations; Dimerization; Dimers; Ellipsoids; Potential energy; Radicals; Stabilization; Stacks

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...