Two-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures

Molecular fractals are geometric patterns that appear self-similar across all length scales and are constructed by repeating a single unit on a regular basis. The benzenoid compounds are found to have a natural pattern that helps to analyse and explore the potential attributes of these molecular fractals. Here, we focus on coronene-based fractals where coronene is a benzenoid molecule with a symmetric graphite-like structure and challenging synthesis methods. Topological molecular descriptors are obtained in order to provide structure-activity relations for the physico-chemical properties. We obtain these descriptors for the molecular fractals that are constructed by repeating a fixed unit of coronene on different stages systematically. The structural characterisation of the two-dimensional coronene fractals in various tessellations is presented through a wide range of degree-based topological indices. The entropy measures of these significant frameworks are also computed for estimating their potential attributes, and the comparison of their values among various degree-based indices is performed, which shows the existence of isentropic structures. We have developed machine learning techniques for robust computations of the enthalpies, NMR and ESR spectroscopic patterns of coronene fractals.