Novel series of giant polycyclic aromatic hydrocarbons: electronic structure and aromaticity

We present a theoretical study on a novel series of Polycyclic Aromatic Hydrocarbons (PAHs) having hollow sites focusing particularly on electronic structures and spectroscopic aspects using molecular orbital and DFT levels of theory. We have found in the case of a new series of PAHs that the UV–Vis absorption spectra of some PAHs show blue shifts as the number of electrons increases in the π-system. Unusual behaviors of giant PAHs are discussed in connection with aromaticity.