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Computing Neighborhood Degree based TI's of Supercoronene and Triangle-shaped Discotic Graphene through NM-polynomial
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  • S Govardhan,
  • Roy Santiago,
  • Savari Prabhu,
  • Jia-bao Liu
S Govardhan
Vellore Institute of Technology
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Roy Santiago
Vellore Institute of Technology
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Savari Prabhu
Rajalakshmi Engineering College
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Jia-bao Liu
Anhui Xinhua University
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Abstract

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.