Theoretical Characterization and Design of End-Substituted Distyrylbenzenes as Excitation Shuttles in One-Dimensional Channels

Quantum-chemical calculations have been performed to characterize the potentiality of recently synthesized end-substituted oligophenylenevinylenes (OPVs) as excitation shuttles and to design more efficient derivatives. The approach provides quantitative estimates of the parameters controlling the exciton transfer rates and strategies to promote directional energy transfer.