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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.

Measures of graph entropy have been widely used in information theory, biology, chemistry, and sociology, among other disciplines. The entropy of a probability distribution may be thought of as both an indicator of information and an indicator of uncertainty, and it is a number used in information theory to gauge the complexity of a graph. Mathematical and medicinal chemistry, including drug design, have previously made extensive use of information-theoretic network complexity measurements. Dendrimers belong to the world of molecular chemistry for stepwise controlled synthesis and to the world of polymers for repeating structures from monomers. A topological index is a numerical metric that describes the topology of a graph. Consequently , a topological index calculated for a molecular network is a quantitative indicator of molecular topology. Due to the simplicity of production and the speed at which these computations may be performed, these descriptors have gained great prominence in recent years. Characterizing molecular structure using topological methods, including numerical graph invariants, is a current trend in mathematics and computational chemistry. Such conceptual descriptors have also launched a broad range of applications in QSAR/QSPR investigations and is ideal for innovative molecular design, drug development, and risk assessment of chemicals. In this paper, various entropy measures along with the distance and degree based topological indices of highly efficient iridium cored electrophosphorescent dendrimer has been evaluated. Entropy measure is a topological feature that may be used to assess the complexity of chemical compounds.

Objectives: This study evaluates various degree-based topological indices and corresponding entropy measures of thiophene dendrimers. Methods:We begin by implementing the traditional edge partition method for estimating the structural correlation of two variations of thiophene dendrimers before focusing about graph entropy measurements, using Shannon's entropy model. Findings: Various degree based molecular descriptors of two variations of thiophene dendrimers and their corresponding entropies have been obtained. In addition, a comparative analysis of these descriptors have also been carried out. Novelty: The concept of investigating a structure as the result of arbitrary communication is the key innovative notion. This insight allowed Shannon's entropy estimates to be utilized for calculating the structural information content of a chemical compound. Due to the wide range of applications, thiophene dendrimers stand out in the field of organic electronics. As a result, these evaluations can be used for exploring the data required for conducting experiments using this dendrimer family.

Nanomaterials feature exceptional, one-of-a-kind qualities that might be used in electronics, medicine, and other industries. Two-dimensional nanomaterials called borophene have a variety of intriguing characteristics, which helped them to leave an indelible impression in the fields of chemistry, material science, nanotechnology, and condensed matter physics. The concept of modelling the structure of a molecule or chemical network to a chemical graph and then quantitatively analysing them with the aid of topological descriptors was a major advance in the fields of mathematics and chemistry, with a wide range of applications. M-polynomial approach is a very versatile and quick method for computing the degree-based descriptors of chemical graphs or networks. The degree-based descriptors of the $$\beta _{12}$$ β 12 -Borophene nanosheet are established in this study utilising the M-polynomial technique. A program code that enables to generate the M-polynomial of any chemical structure was developed in Java platform and the same is displayed. At the conclusion, the numerical and graphical comparison based on the identified analytic expressions is also provided. Additionally, the QSPR analysis was also carried out and the outcoms are presented therein.