Supramolecular structure of perylene tetracarboxdiimides

Using atomistic molecular dynamics (MD) simulations we study the columnar phases of perylene tetraearboxdiimides (PDI) and establish correlations between the molecular structure, packing, and dynamical properties of these materials. Combining electronic structure calculations, MD and kinetic Monte Carlo simulations, a correlation is then established between molecular structure and charge mobility of columnar mesophases of perylene tetracarboxdiimide derivatives. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.