A quantitative structural analysis was carried out to predict the physical properties of boric acid structure. A topological descriptor of chemical molecule structure is a numerical value that distinguishes between a base structure and its branching pattern in the knowledge of chemical, physical, and biological aspects of molecular structure. In modern chemistry, theoretical chemistry, pharmacology, toxicology, and environmental chemistry, a large number of numerical graph invariants (topological indices) have been established and used for correlation analysis. In this paper, edge-version of distance based topological descriptors like edge Wiener, edge Szeged, edge PI and vertex-edge Wiener are computed for the structure of boric acid graphite sheet and Theta, Omega, Sd and PI polynomials and their subsequent topological indices for boric acid graphite structure are quantified. Further, using Theta and Omega polynomials, we devise a new approach for calculating the PI and Sd indices.

For a long time, the structure and characteristics of benzene and other arenes have piqued researchers curiosity in quantum chemistry. The structural features of polycyclic aromatic compounds, like the fundamental molecular topology, have a strong influence on their chemical and biological properties. Quantitative structure-activity and property relationship (QSAR/QSPR) techniques for predicting characteristics of polycyclic aromatic compounds (PAC) and related graphs from chemical structures have been developed in this approach. To obtain degree-based topological indices, we have many polynomials. The neighbourhood M-polynomial is one of these polynomials, which is used to produce a number of topological indices based on neighborhood degree sum. In this study, we offer the exact analytical expressions of neighborhood M-polynomial and their corresponding topological indices for supercoronene (SC), cove-hexabenzocoronene (cHBC), and triangular-shaped discotic graphene (TDG) with hexabenzocorenene (HBC) as the base molecule. The findings could help with the development of physicochemical characteristic prediction.

A technique is described to compute topological indices for supramolucular rosettes of tetraphenylethylene (TPE) and terpyridine (TPY) ligands with its applications on physicochemical and biological properties. This technique, we have applied to a self assembled TPE and TPY supramolucular graphs which is obtained in the form of rosette cycles. Also these type of rosettes graph finds significant applications in electrical sensors, light emitting diodes, bioimaging and photoelectric devices etc. As regarded to the next generation sensing applications with a typical induced aggregative emission behaviour, tetraphenylethylene can be utilised in constructing fluorescent probes. For this supramolucular systems we have done a work by computing some topological indices such as the variants of Zagreb index, Randić index, Sum Connectivity index, ABC index and Harmonic index.