The theory of chemical reaction networks is a branch of mathematics that aims to mimic real-world behavior. This research area has drawn many researchers' attention, primarily due to its biological and empirical chemistry applications. The fascinating problems that emerge from the mathematical structures involved have kindled the interest of pure mathematicians. In this paper, we estimate a few topological indices such as SK index, SK1 index, SK2 index, Modified Randić index, and Inverse Sum Index for the Graphene structure based on the neighborhood degree and obtain results based on both sum and products of the cardinality of edge partitions corresponding to 4 different Graphene structures. We also present the 3D representations of the indices using MATLAB.
Graph theoretical molecular descriptors alias topological indices are a convenient means for expressing in numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely used in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies. The reason for introducing new indices is to obtain predictions of target properties of considered molecules that are better than the predictions obtained using already known indices. In this paper, we apply the reduced reverse degree based indices introduced in 2021 by Vignesh et al. In the QSPR analysis, we first compute the reduced reverse degree based indices for a family of benzenoid hydrocarbon molecules and then we obtain the correlation with the Physico-chemical properties of the considered molecules. We show that all the properties taken into consideration for the benzenoid hydrocarbons can be very effectively predicted by the reduced reverse degree based indices. Also, we have compared the predictive capability of reduced reverse degree based topological descriptors against 16 existing degree based indices. Further, we compute the defined reduced reverse degree based topological indices for Hyaluronic Acid-Paclitaxel Conjugates $$(HAP)_{n}$$
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