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Combinatorial Chemistry & High Throughput Screening

Author(s): Micheal Arockiaraj, Jia-Bao Liu, M. Arulperumjothi* and S. Prabhu

DOI: 10.2174/1386207323666201012143430

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On Certain Topological Indices of Three-Layered Single-Walled Titania Nanosheets

Page: [483 - 495] Pages: 13

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Abstract

Aim and Objective: Nanostructures are objects whose sizes vary between microscopic and molecular. The most significant of these new elements are carbon nanotubes. These elements have extraordinary microelectronic properties and many other exclusive physiognomies. Recently, researchers have given attention to the mathematical properties of these materials. The aim and objective of this research article is to investigate the most important molecular descriptors namely Wiener, edge-Wiener, vertex-edge-Wiener, vertex-Szeged, edge-Szeged, edge-vertex-Szeged, total-Szeged, PI, Schultz, Gutman, Mostar, edge-Mostar, and total-Mostar indices of three-layered single-walled titania nanosheets. By computing these topological indices, material science researchers can have a better understanding of structural and physical properties of titania nanosheets, thereby synthesizing more easily new variants of titania nanosheets with more amenable physicochemical properties.

Methods: The cut method turned out to be extremely handy when dealing with distance-based graph invariants which are in turn among the central concepts of chemical graph theory. In this method, we use the Djokovi-Winkler relation to find the suitable edge cuts to leave the graph into exactly two components. Based on the graph theoretical measures of the components, we obtain the desired topological indices by mathematical computations.

Results: In this paper, distance-based indices for three-layered single-walled titania nanosheets were investigated and given the exact expressions for various dimensions of three-layered singlewalled titania nanosheets. These indices may be useful in synthesizing new variants of titania nanosheets and the computed topological indices play an important role in studies of Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR).

Conclusion: In this paper, we have obtained the closed expressions of several distance-based topological indices of three-layered single-walled titania nanosheet TNS3 [m, n] molecular graph for the cases m > n and m < n. The graphical validations for the computed indices are done and we observe that the Wiener types, Schultz and Gutman indices perform in a similar way whereas PI and Mostar type indices perform in the same way.

Keywords: Topological indices, molecular graph, convex cuts, titania nanosheet, QSPR, QSAR.

Graphical Abstract

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