Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert [research data]

Based on our comprehensive investigations, an extension of Platt’s famous nomenclature of the low-lying excited ππ* states could be suggested for NHPCs based on the physical properties of the corresponding excitons. Also, the influence of N-introduction onto the occurrence of the so-called α-band in NHPCs compared to the parent polycyclic aromatic hydrocarbons could be explained in detail. While N-substitution of C–H in polycyclic aromatic hydrocarbons (PAHs) is often seen as a simple isosteric replacement, it has a strong influence on the electronic structure and the resulting properties.

Therefore rules derived for PAHs can often only be transferred to a limited extent or not at all.