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

Abstract

In this article, a novel technique to evaluate and compare the neighborhood degree molecular descriptors of two variations of the carbon nanosheet C5C7(a,b) 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.

Comparative study of domination parameters with the π‐electronic energy of benzenoid hydrocarbons

“…Many researchers studied the correlation ability of topological descriptors for the physico-chemical and quantum-theoretical properties of chemical graphs by using different techniques, see [7,8,[18][19][20]. But there are some drawbacks of their methods as swell, such as to find the values for these topological descriptors for a chemical graph is not an easy job at all and therefore researchers used different techniques and softwares to solve this problem, like HyperChem, NewGraph, Topocluj, and GAP [21][22][23] which possesses more computational and algorithmic complexities with less efficiency.…”