On induced current density in the perylene/bisanthrene homologous series

Abstract

Induced current densities, calculated at the coupled HF level of theory, using the CTOCD-DZ method, are studied in the homologous series of benzenoid hydrocarbons whose first members are perylene, bisanthrene, and tetrabenzo[bc,ef,kl,no]coronene. In the first three members of this series, current density is in good agreement with the predictions of a recently proposed Kekulé-structure-based model (M. Randić, Chem. Phys. Lett. 500 (2010) 123). In higher members, the current density significantly deviates from this model. © 2012 Elsevier B.V. All rights reserved.