Comparative Study of Molecular Descriptors of Pent-Heptagonal Nanostructures Using Neighborhood M-Polynomial Approach

D. Antony Xavier, Muhammad Usman Ghani, Muhammad Imran, Theertha Nair A, Eddith Sarah Varghese, Annmaria Baby

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

In this article, a novel technique to evaluate and compare the neighborhood degree molecular descriptors of two variations of the carbon nanosheet (Formula presented.) is presented. The conjugated molecules follow the graph spectral theory, in terms of bonding, non-bonding and antibonding Ruckel molecular orbitals. They are demonstrated to be immediately determinable from their topological characteristics. The effort of chemical and pharmaceutical researchers is significantly increased by the need to conduct numerous chemical experiments to ascertain the chemical characteristics of such a wide variety of novel chemicals. In order to generate novel cellular imaging techniques and to accomplish the regulation of certain cellular mechanisms, scientists have utilized the attributes of nanosheets such as their flexibility and simplicity of modification, out of which carbon nanosheets stand out for their remarkable strength, chemical stability, and electrical conductivity. With efficient tools like polynomials and functions that can forecast compound features, mathematical chemistry has a lot to offer. One such approach is the M-polynomial, a fundamental polynomial that can generate a significant number of degree-based topological indices. Among them, the neighborhood M-polynomial is useful in retrieving neighborhood degree sum-based topological indices that can help in carrying out physical, chemical, and biological experiments. This paper formulates the unique M-polynomial approach which is used to derive and compare a variety of neighborhood degree-based molecular descriptors and the corresponding entropy measures of two variations of pent-heptagonal carbon nanosheets. Furthermore, a regression analysis on these descriptors has also been carried out which can further help in the prediction of various properties of the molecule.

Original languageEnglish
Article number2518
JournalMolecules
Volume28
Issue number6
DOIs
Publication statusPublished - Mar 2023

Keywords

  • M-polynomial
  • entropy
  • molecular graphs
  • neighborhood degree
  • pent-heptagonal carbon sheets
  • regression analysis

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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