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Tessellations of antikekulenes are of interest from the standpoints of antiaromaticity, ring currents, unusual π$$ \pi $$‐electron characteristics, magnetism and their highly reactive nature. Although precursors of antikekulenes have been synthesized, up to now synthesis of antikekulenes has been proven to be formidably difficult. Yet they are predicted to have intriguing properties and their antiaromatic nature together with a combination of four and six‐membered rings makes them intriguing candidates for theoretical indices. In the present study, we have computed the topological indices of antikekulene by employing graph‐theoretical cut methods that simplify the parent tessellations of antikekulenes into simpler graphs. We have derived exact mathematical expressions of several topological descriptors for hexagonal and rectangular antikekulene structures. Furthermore we have obtained the graph‐spectral properties, algebraic structure counts, resonance stabilization and delocalization energies as well as nuclear magnetic resonance and electron spin resonance spectroscopic patterns of the two tessellations of antikekulenes. [ABSTRACT FROM AUTHOR]

Innovative discovery in bottom‐line research and industrial utilization of graphene material has made its mass and low‐cost creation an essential advance. This one‐atom thick luminous of carbon accumulates a set of different physico‐chemical properties, going from its extraordinary mechanical conduct to its uncommon electrical and warm conductivities, which are making graphene a genuine choice to trade numerous customary materials for different applications. Hexabenzocoronene (HBC) is one of the model frameworks for graphene. Because of extremely solid π−π stacking cooperations prompting a columnar plan inside the HBC crystal the subsequent material is as insoluble as graphene. In this paper, we derive the explicit analytic expressions of distance and degree‐based topological indices of super‐polycyclic aromatic compounds with HBC as a base molecule, such as superphenalene and supertriphenylene. [ABSTRACT FROM AUTHOR]

The entire world is struggling to control the spread of coronavirus (COVID‐19) as there are no proper drugs for treating the disease. Under clinical trials, some of the repurposed antiviral drugs have been applied to COVID‐19 patients and reported the efficacy of the drugs with the diverse inferences. Molecular topology has been developed in recent years as an influential approach for drug design and discovery in which molecules that are structurally related show similar pharmacological properties. It permits a purely mathematical description of the molecular structure so that in the development of identification of new drugs can be found through adequate topological indices. In this paper, we study the structural properties of the several antiviral drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, remdesivir, theaflavin, nafamostat, camostat, umifenovir and bevacizumab by considering the distance and bond measures of chemical compounds. Our quantitative values of the topological indices are extremely useful in the recent development of designing new drugs for COVID‐19. [ABSTRACT FROM AUTHOR]