Cross-over from pyrene to acene optical and electronic properties: a theoretical investigation of a series of pyrene derivatives fused with N-, S, and O-containing heterocycles

Abstract

Five alkylated derivatives of pyrene laterally extended by heteroaromatic or phenyl groups were explored by DFT and TD-DFT for spectroscopic, electronic and charge transfer properties and contrasted to nascent pyrene, alkylated pyrene and tetracene.