Investigating the effect of sidechains in anthracene derivatives on charge transport behaviour by Quantum Chemical Method

The effects of substituent chains on anthracene core, AntPh are analyzed using quantum chemical methods. We start by exploring different metrics for instance, frontier molecular orbitals, electronic structures, reorganization energies, charge transfer integrals and charge transfer rate for AntPh and its derivative compounds AntPh-C8, AntPh-OC8, AntPh-SC8, AntPh-SeC8 and AntPh-TeC8. All estimations are adopted by DFT, TD-DFT and Marcus theories. Our results reveal that AntPh-OC8 is a good electron transporting material among the anthracene derivatives. It shows the lowest energy gap, the smallest electron reorganization energy followed by the largest electron transport rate. We have found AntPh-SC8 to be a bipolar compound with its hole and electron transport rate being nearly similar.