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Liquid crystalline metal-free phthalocyanines designed for charge and exciton transport.

par Tant, Julien ;Geerts, Yves ;Lehmann, Matthias ;De Cupere, Vinciane ;Zucchi, Gaël ;Laursen, Bo Wegge;Bjørnholm, Thomas;Lemaur, Vincent;Marcq, Valérie;Burquel, Anick;Hennebicq, Emmanuelle;Gardebien, Fabrice;Viville, P.;Beljonne, David;Lazzaroni, Roberto;Cornil, Jérôme
Référence Journal of Physical Chemistry B, 109, 43, page (20315-20323)
Publication Publié, 2005

Article révisé par les pairs

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Résumé :

A joint theoretical and experimental study of the electronic and structural properties of liquid crystalline metal-free phthalocyanines bearing a strong potential for charge and exciton transport has been performed. The synthesis of such compounds has been triggered by quantum chemical calculations showing that: (i) hole transport is favored in metal-free phthalocyanines by their extremely low reorganization energy (0.045 eV) and large electronic splittings; and (ii) the efficiency of energy transfer along the one-dimensional discotic stacks is weakly affected by rotational disorder due to the two-dimensional character of the molecules. We have synthesized two metal-free phthalocyanines with different branched aliphatic chains on the gram scale to allow for a full characterization of their solid-state properties. The two compounds self-organize in liquid crystalline mesophases, as evidenced by optical microscopy, differential scanning calorimetry, X-ray powder diffraction, and molecular dynamics simulations. They exhibit a columnar rectangular mesophase at room temperature and a columnar hexagonal mesophase at elevated temperature.