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

Francese, T., Vela, S., Deumal, M., Mota, F., Novoa, J. J., Camellone, M. F., Fabris, S., Havenith, R. W. A., Broer, R. & Ribas-Arino, J., 28-Apr-2020, In : Journal of Materials Chemistry C. 8, 16, p. 5437-5448 12 p.

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  • Two different mechanisms of stabilizationof regularp-stacks of radicals in switchabledithiazolyl-based materials

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DOI

  • Tommaso Francese
  • Sergi Vela
  • Merce Deumal
  • Fernando Mota
  • Juan J. Novoa
  • Matteo Farnesi Camellone
  • Stefano Fabris
  • Remco W. A. Havenith
  • Ria Broer
  • Jordi Ribas-Arino

Materials based on regular pi-stacks of planar organic radicals are intensively pursued by virtue of their technologically relevant properties. Yet, these pi-stacks are commonly unstable against pi-dimerization. In this computational study, we reveal that regular pi-stacks of planar dithiazolyl radicals can be rendered stable, in some range of temperatures,viatwo different mechanisms. When the radicals of a pi-stack are both longitudinally and latitudinally slipped with respect to each other, the corresponding regular pi-stacked configuration is associated with a locally stable minimum in the potential energy surface of the system. Conversely, those regular pi-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 pi-dimers, translates into two different ways of exploiting spin-Peierls-like transitions in switchable dithiazolyl-based materials.

Original languageEnglish
Pages (from-to)5437-5448
Number of pages12
JournalJournal of Materials Chemistry C
Volume8
Issue number16
Publication statusPublished - 28-Apr-2020

    Keywords

  • MAGNETIC-PROPERTIES, BISDITHIAZOLYL RADICALS, MOLECULAR MATERIALS, SPIN TRANSITIONS, BASIS-SETS, BISTABILITY, PSEUDOPOTENTIALS, EXCHANGE, VALENCE, LONG

ID: 131162184