화학공학소재연구정보센터
Chemical Physics Letters, Vol.460, No.1-3, 151-154, 2008
Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes
Electronic polarizability (alpha) is a property involved in environmental mechanisms through intermolecular interactions. Recent semiempirical PM6 method has been employed to determine alpha 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 alpha values of some fullerenes and PAHs within 6%, and high-level correlated CCSD/Sadlej-pVTZ alpha 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. (C) 2008 Elsevier B.V. All rights reserved.