Topological, Spectroscopic and Energetic Properties of Cycloparaphenylene Series

Abstract

Carbon nanorings are macrocyclic aromatic hydrocarbons that represent the segments of carbon nanotubes and have received considerable attention due to their novel nanoelectronic and photophysical capabilities. The cycloparaphenylene (CPP), a carbon nanoring with a ring-like structure comprising of only benzene units, has been the subject matter of several studies. The carbon nanoring structures bearing polycyclic aromatic hydrocarbons such as hexabenzocoronene and pyrene molecules are also found to exhibit exciting characteristics and applications. This in turn evolves a wide range of novel chemical structures whose behavior and attributes are to be studied and explored. Molecular descriptors help us to study such novel nanostructures by providing a greater understanding of their unique properties, whereas such characterization remains challenging due to their ring-shaped arrangement. In this study, we investigate cycloparaphenylene series and show that such structures are not bounded by the partial cube family. We also derive the exact analytic expressions of degree, distance and closeness-related descriptors. We have also computed the thermodynamic and kinetic stabilities of the three structures using the graph spectra, resonance energies, HOMO-LUMO gaps and Kekulé counts obtained from the graph spectra and combinatorial methods. Whereas the CPPhbc[5] structure is thermodynamically more stable, the CPPyr[9] is kinetically more stable. Furthermore, we have employed combinatorial generating function methods to compute the NMR and ESR spectra of the title compounds.