Synthesis, Optoelectronic and Theoretical Investigation of Anthraquinone Amine−Based Donor−Acceptor Derivatives

Abstract In this work, we have synthesized a series of donor‐acceptor type molecules involving electron donor diarylamines/heterocyclic amines and electron acceptor 9,10‐anthraquinone by employing palladium catalyzed C−N bond forming amination reaction in good yield and fully characterized. Absorption spectra of all the synthesized molecules showed an intramolecular charge transfer (ICT) transitions in the range of 417−554 nm. Electrochemical properties of the compounds were studied by cyclic voltammetry (CV). The HOMO and LUMO energy levels of synthesized compounds were found in the range of −5.18 to −5.79 eV and −3.22 to −3.53 eV respectively as calculated by CV. Theoretical studies were also carried out by using DFT and TD‐DFT calculation. On the basis of HOMO and LUMO energy levels, synthesized compounds could be used as ambipolar materials in organic electronics.