Theoretical study of new acceptor and donor molecules based on polycyclic aromatic hydrocarbons

► Novel donor and acceptor molecules are studied theoretically. ► An excellent agreement between the calculations and UPS of the disk-shape molecules in the condensed films. ► In the case of large PAHs both TD-DFT and DFT show a good estimate of optical gap. ► Coronene-hexaone is a strong donor with the nearly same EA of TCNQ. ► Hexamethoxy coronene is found to be a strong donor with the low EA and IP.