Abstract
A chemical compound in the form of graph terminology is known as a chemical graph. Molecules are usually represented as vertices, while their bonding or interaction is shown by edges in a molecular graph. In this paper, we computed various connectivity indices based on degrees of vertices of a chemical graph of indium phosphide (InP). Afterward, we found the physical measures like entropy and heat of formation of InP. Then, we fitted curves between different indices and the thermodynamical properties, namely, heat of formation and entropy. Curve fitting was done in MATLAB through different methods based on linearity and nonlinearity. Furthermore, we depicted our results numerically and graphically. These numerical systems may give an approach to concentrate on the thermodynamical properties of the compound design of InP at an exceptional level that will help understand the connection between framework measurement and these actions.
Highlights
An application of graph theory in the field of chemistry is to study the molecular structures of chemical compounds
Graph theory tools are implemented to classify fundamental features entailed in structure-property activity interactions of molecules. e term used to illustrate a molecule/chemical compound in the form of a graph is known as a molecular/ chemical graph [1, 2]
As chemical graph theory has got a lot of importance in the field of thermochemistry [35], in this study, we demonstrated an explanation of thermodynamic parameters of indium phosphide (InP) using graph theory for easy and better understanding
Summary
An application of graph theory in the field of chemistry is to study the molecular structures of chemical compounds. In [9], the authors suggested a way to analyze the metalorganic chemical compounds from topological perspectives based on mathematical frameworks. Such frameworks were further utilized in [10] to identify the molecular hydrogen stages within few seconds. E first two indices introduced in the field of chemical graph theory were Zagreb indices that were used to show the connection between chemical structures with π electrons [3]. 3. Degree-Based Indices for Indium Phosphide e number of vertices and edges of InP [s, t] are 10st + 3s + 3t + 2 and 16st, respectively.
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