Theoretical characterization and design of end-substituted distyrylbenzenes as excitation shuttles in one-dimensional channels

The potential, at a full quantum-chemical level, of a number of recently synthesized end-substitued oiligophenylenevinylene (OPV)-based excitation shuttles, was investigated. It was found that the new chemical structures leading to enhanced energy-transfer rates can be designed at the theoretical level, prior to chemical synthesis. The OPV compounds were found to be characterized by high luminescence quantum yields and by a large transition dipole moment between the ground state and excited state. The results show that quantum chemistry is a valuable tool which can be used to design, prior to chemical synthesis promising excitation shuttles for transport in confined one-dimensional channels.