Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials

The intermolecular electronic coupling (transfer integral) and the intramolecular vibronic coupling (reorganization energy) are key parameters determining the transport properties of organic electronic materials. Using quantum mechanism calculations, we revealed the correlation between the reorganization energies and the partial charge difference values on the conjugated acene backbone, which can be used to evaluate the reorganization energies for acene and acene derivative systems with the same conjugated backbone but different substitutional groups. We used rigorous quantitative functions to investigate the electronic coupling oscillation behavior in slipped-cofacial stacking acene and acene derivative molecules, and revealed characteristic parameters in the electronic coupling oscillation. We suggest using a similar strategy to establish the quantitative structure-activity relationship database for different families of organic semiconducting materials.