Servizio Comunitario di Informazione in materia di Ricerca e Sviluppo - CORDIS

Development of a theoretical methodology to model charge transport in liquid crystals

We have developed a theoretical approach based on quantum-chemical calculations to evaluate the parameters controlling at the molecular level the rate of charge hopping between two adjacent discotic molecules, and hence the charge mobility along discotic stacks. Since the calculated parameters are highly sensitive to the relative positions of adjacent discs in the stacks (in particular, the rotational angles), these quantum-chemical calculations are performed on the equilibrium structures of the stacks determined in a first stage by means of Molecular Mechanics and Dynamics calculations. Our approach proves very useful to screen prior to chemical synthesis molecules with potential interest as charge transporters and to help the synthetic chemists designing the most appropriate conjugated core with proper lateral substituents.

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Université de Mons-Hainaut
20 Place du Parc
7000 Mons
Belgium
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