Computer simulation of N-doped polyaromatic hydrocarbons clusters

Quantum chemical study of 31 isomers of N-doped polyaromatic hydrocarbons in high multiplicity states has demonstrated that electrons in such systems tend to be unpaired. The HOMO/LUMO gaps of the N-PAH clusters with different content and structural positions of N atoms form a broad band between 4.8 and 7.3 eV with no specific features. The stability of high multiplicity states might be the origin of the activity of the N-doped active carbons in radical reactions and explain their catalytic activity.