Topological indices and entropies of triangular and rhomboidal tessellations of kekulenes with applications to NMR and ESR spectroscopies.

Cycloarenes such as kekulenes, septulenes and extended kekulenes are of considerable interest as they are precursors to holey nanographene with pores of variable sizes with interesting electronic and magnetic properties. These systems have also been of interest due to aromaticity, ring currents arising from π -electrons and intriguing topological properties. This study's primary objective is to determine the topological properties including entropies through analytical expressions of degree-based entropy metrics for two well-known classes of tessellations of kekulenes. The various topological indices and entropies obtained here to shed light on the underlying topological connectivities and molecular structural features. It is shown that the rhomboidal tessellations exhibit greater entropies compared to triangular tessellations. Applications of the developed techniques to machine learning of NMR and ESR spectra of these tessellations are pointed out. [ABSTRACT FROM AUTHOR]