Impact of molecular chain length on polarizabilities of model acenes and oligomers

Abstract

Abstract A systematic quantum chemical study of model linear oligomers and their ring-fused (condensed) analogues based on six-membered and five-membered aromatic units is presented. Static electric polarizabilities were calculated for optimal geometries. The dependence of electronic and vibrational polarizability contributions on the molecular size was discussed and polymer limits were estimated. The presence of a diradical electronic structure in fused six-membered compounds significantly increases the polarizability values.