The vibrational spectra of corannulene and coronene: a density functional study

Abstract

The vibrational spectra of corannulene and coronene have been calculated using the B3LYP exchange-correlation functional and a basis of split-valence plus polarization quality. The vibrational assignments for these molecules have been reviewed and occasionally amended. Scaled B3LYP/cc-pVDZ frequencies are in excellent agreement with experimental data. B3LYP calculations with a basis set of only split-valence quality perform surprisingly well, suggesting that correlation effects on the vibrational frequencies of polycyclic aromatic hydrocarbons are dominated by internal and radial correlation, as distinct from angular correlation effects.