Topological Modelling of Chemical Graphs Using Wiener and Zagreb Indices

¹ Department of Mathematics, College of Education for Pure Sciences, Wasit University, Iraq.
² College of Science, Wasit University, Iraq.

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Published online: 13 May 2026

Abstract

This research delves into chemical topology, am method that uses graph theory to represents molecules. In this framework, atoms re depicted as points (vertices) and the bonds connecting them as lines (edges). We examined the topological characteristics of several hydrocarbons by translating each molecule into graph d then analysing its specific graph. The values of two different topological indices, one related to the distances of the vertices of the graph and the other related to the degrees of the vertices of the graph, have been calculated which are called Wiener and the first Zagreb indices. These indices can further be analyzed to determine the chemical properties of the compounds. The methodology for this research has been to utilize the vertex distance matrices of the graphs of the compounds. The sub-graphs and the derived graphs of the compounds have also been calculated. Further, the induced topologies are obtained and then find the relationship between these indices and size of topology and getting a strong correlation. The results of the research have shown that the Wiener Index is related to the structural organization of the compounds, and the first Zagreb Index is related to the representation of the compounds.