Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes

Electronic polarizability (α) is a property involved in environmental mechanisms through intermolecular interactions. Recent semiempirical PM6 method has been employed to determine α values of a series of 40 polycyclic aromatic hydrocarbons (PAHs) and of some fullerenes. PM6 results are superior to those obtained with AM1 and PM3 levels, reproducing experimental α values of some fullerenes and PAHs within 6%, and high-level correlated CCSD/Sadlej-pVTZ α values of some oligoacenes within 2–7 a.u. (2%). Present results suggest that PM6 method may be suitable for predicting electronic polarizabilities of sizable PAHs, fullerenes and nanotubes for which ab initio calculations are impracticable so far.