Estructura electrònica i propietats de sistemes multifuncionals: materials derivats del bisditiazolil

catalaEls materials organics moleculars cada vegada tenen mes aplicacions en la fabricacio de dispositius electronics per les seves propietats optiques i de conduccio. Quan els elements moleculars son radicals, cal tenir en compte alhora la carrega i l’espin de l’electro desaparellat. La racionalitzacio de l’estructura i de les propietats d’aquests materials multifuncionals requereix una descripcio acurada de la seva estructura electronica. En aquest treball s’analitza l’aplicabilitat dels models actuals en la modelitzacio de la conduccio electrica d’aquests materials, emprant tota una familia de compostos derivats del bisditiazolil com a sistemes model.Paraules clau: Materials moleculars organics, radicals, materials multifuncionals, conductivitat electrica, estructura electronica. EnglishMolecular organic materials are finding increasing application in the manufacture of electronic devices thanks to their optical and conduction properties. When the molecular moieties are radicals, both charge and spin of the unpaired electron should be taken into account. The full rationalization of the structure and properties of these multifunctional materials requires a careful description of their electronic structure. In this paper, the applicability of the current models in the modeling of the electrical conduction of these materials is analyzed, using the family of bisdithiazolyl-based compounds as model systems.Keywords: Organic molecular materials, radicals, multifunctional materials, electrical conduction, electronic structure.