The phototoxicity of polycyclic aromatic hydrocarbons: a theoretical study of excited states and correlation to experiment

Abstract

Investigators using models to determine the phototoxic effects of sunlight on polycyclic aromatic hydrocarbons (PAHs) have invoked the excited states of the molecule as important in elucidating the mechanism of these reactions. Energies of actual excited states were calculated for ten PAHs by several ab initio methods. The main method used for these calculations was the Configuration Interaction approach, modeling excited states as combinations of single substitutions out of the Hartree–Fock ground state. These calculations correlate well with both experimentally measured singlet and triplet state energies and also previous HOMO–LUMO gap energies that approximate the singlet state energies. The excited state calculations then correlate well with general models of photo-induced toxicity based for the PAHs.