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A topological index is a number used in QSAR and QSPR research to assess the structural properties of a graph. The Sadhana and PI, polynomial-based topological indices, have been intensively explored in the study of chemical graph theory since a few years ago. These indices are computed using their related polynomials, however, in this study, we use an instantaneous and revolutionary approach to compute these indices for hexagonal boron nitride graphs and carbon nanotube structures. [ABSTRACT FROM AUTHOR]

In mathematical chemistry, the algebraic polynomial serves as essential for calculating the most accurate expressions of distance-based, degree-distance-based, and degree-based topological indices. The chemical reactivity of molecules, which includes their tendency to engage in particular chemical processes or go through particular reactions, can be predicted using topological indices. Considerable effort has been put into examining the many topological descriptors of simple graphs using ring structures and well-known groups instead of nonassociative algebras, quasigroups, and loops. Both finite quasigroups and loops are the generalizations of groups. In this article, we calculate topological descriptors and some well-known polynomials, M -polynomial, Hosoya's polynomial, Schultz's polynomial, and modified Schultz polynomial of finite relatively prime graphs of most orders connected with two classes of quasigroups and go through their graphical aspects. [ABSTRACT FROM AUTHOR]

Metal–organic frameworks (MOFs) are vital in modern material science, offering unique properties for gas storage, catalysis, and drug delivery due to their highly porous and customizable structures. Chemical graph theory emerges as a critical tool, providing a mathematical model to represent the molecular structure of these frameworks. Topological indices/molecular descriptors are mathematical formulations applied to molecular models, enabling the analysis of physicochemical properties and circumventing costly lab experiments. These descriptors are crucial for quantitative structure-property and structure-activity relationship studies in mathematical chemistry. In this paper, we study the different molecular descriptors of tetracyanobenzene metal–organic framework. We also give numerical comparison of computed molecular descriptors. [ABSTRACT FROM AUTHOR]