Molecular Structural Characterization of Supercorenene and Triangle-Shaped Discotic Graphene

Abstract

Chemical and biological properties of polycyclic aromatic compounds rely intimately upon their structures such as the fundamental molecular topology. In this way, quantitative structure-activity and property relationship (QSAR/QSPR) strategies have been formulated for predicting properties of polycyclic benzenoid hydrocarbons and related graphs from their chemical structures. In this paper, we give the exact analytical expression of three types of polycyclic aromatic compounds where the base molecule of these structure contains hexabenzocorenene (HBC). Furthermore, we research the results by MATLAB and obtain the relationship of the indices which they portray the physcio-chemical properties.

Keywords:

• Molecular graph
• topological indices
• hexa-peri-hexabenzocoronene
• supercoronene
• cove HBC
• triangle-shaped discotic graphene

Disclosure statement

No potential conflict of interest was reported by the author(s)