Abstract
AbstractNanosheets are two-dimensional polymeric materials, which are among the most active areas of investigation of chemistry and physics. Many diverse physicochemical properties of compounds are closely related to their underlying molecular topological descriptors. Thus, topological indices are fascinating beginning points to any statistical approach for attaining quantitative structure–activity (QSAR) and quantitative structure–property (QSPR) relationship studies. Irregularity measures are generally used for quantitative characterization of the topological structure of non-regular graphs. In various applications and problems in material engineering and chemistry, it is valuable to be well-informed of the irregularity of a molecular structure. Furthermore, the estimation of the irregularity of graphs is helpful for not only QSAR/QSPR studies but also different physical and chemical properties, including boiling and melting points, enthalpy of vaporization, entropy, toxicity, and resistance. In this article, we compute the irregularity measures of graphene nanosheet, H-naphtalenic nanosheet, {\text{SiO}}_{2} nanosheet, and the nanosheet covered by {C}_{3} and {C}_{6}.
Highlights
Nanotechnology is a fast-flourishing field that needs the production, design, and exploitation of structures at theA modern trend in computational and mathematical chemistry is the use of topological approaches to characterize a molecular structure
Topological descriptors have gained respectable significance in the last few years due to the ease of generation and the speed with which these calculations can be accomplished. These molecular descriptors are an appreciable part of the chemical graph theory
There are a lot of graph-related numerical descriptors, which are vitally important in nanotechnology and theoretical chemistry
Summary
Nanotechnology is a fast-flourishing field that needs the production, design, and exploitation of structures at the. A modern trend in computational and mathematical chemistry is the use of topological approaches to characterize a molecular structure. These descriptors have useful applications in quantitative structure–activity/quantitative structure–property (QSAR/QSPR) studies convenient for unknown drug discovery, molecular design, and hazard assessment of chemicals. A topological index is a numeric measure that linked with a graph and characterizes its topology [28] These graph invariants are sensitive to such structural aspects of molecules as symmetry, shape, size, the degree of complexity of atomic neighbourhoods, the content of heteroatoms, and bonding pattern. Plenty of studies have been executed on the distance-based and degree-based indices of molecular graphs, the analyses of irregularity measures for chemical structures still need attention. In [4,16,22,32], the irregularity measures of various chemical structures were investigated
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