Discotic mesophases are known for their ability to self-assemble into columnar structures which serve as semiconducting molecular wires. Charge-carrier mobility along these wires strongly depends on molecular packing which is controlled by intermolecular interactions. Using solid-state NMR and molecular dynamics simulations we relate how conformations of alkyl and glycol side chains affect helical pitch and angular distribution of molecules within the columnar structures of perylenediimide

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... atives. Using the high-temperature limit of Marcus theory we then establish a link between the secondary structure and charge-carrier mobility. Simulation results are compared to pulse-radiolysis time-resolved microwave conductivity measurements. We conclude that for achieving high chargecarrier mobilities in discotics, side chains with specific interactions are required in order to minimize the translational and orientational molecular disorder in the columns. † Electronic supplementary information (ESI) available: details of molecular dynamics and charge transport simulations, solid state NMR and pulse-radiolysis time-resolved microwave conductivity measurements. See