Rationalization of the mechanism of bistability in dithiazolyl-based molecular magnets

• Autores: Tommaso Francese
• Directores de la Tesis: Juan José Novoa Vide (dir. tes.), Ria Broer (dir. tes.), Fernando Mota Valeri (tut. tes.)
• Lectura: En la Universitat de Barcelona ( España ) en 2019
• Idioma: español
• Tribunal Calificador de la Tesis: Erik Van der Giessen (presid.), Ryan Chiechi (secret.), Carmen Sousa Romero (voc.)
• Programa de doctorado: Programa de Doctorado en Química Teórica y Modelización Computacional/Theoretical Chemistry and Computational Modelling por la Universidad Autónoma de Madrid; la Universidad Complutense de Madrid; la Universidad de Barcelona; la Universidad de Cantabria; la Universidad de Extremadura; la Universidad de las Illes Balears; la Universidad de Murcia; la Universidad de Oviedo; la Universidad de Sevilla; la Universidad de Vigo; la Universidad del País Vasco/Euskal Herriko Unibertsitatea; la Universidad Jaume I de Castellón y la Universitat de València (Estudi General)
• Materias:
  • Química
    • Química macromolecular
      • Estabilidad de las macromoléculas
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• Resumen

  • Theoretical predictions of magnetic properties of bistable purely organic molecule-based magnets have experienced an incredible development during the last years. Some of these compounds present peculiarities that cannot yet be explained with the state-of-the-art theoretical models. Our attention is devoted to dithiazolyl compounds, namely TTTA, PDTA, TDPDTA, and 4NCBDTA, because they are, in principle, the best candidates for potential technological applications, like storage devices, sensors and quantum computers. The four selected DTA compounds present a common trend in the solid state: the planar DTA radicals pile up forming stacks. Our first goal is to evaluate by means of FPBU working strategy which pairs of radicals are magnetically non-negligible in order to identify the magnetic topology of the molecule-based crystals. Next, our objective is to assess whether structural (geometrical) as well as the electronic (DTA-ring, substituent interactions) factors affect the magnitude of the overall radical···radical JAB magnetic coupling. Finally, we aim at providing a magneto-structural map as a function of the substituents of the DTA-moiety to highlight which is the static ferromagnetic fingerprint region. At this point, we would like to stress that this magneto-structural map could be used as a practical tool to help experimentalists to design more stable and efficient purely organic radicals with ferromagnetic properties in the solid state.