Nida Ahsan (FA23-RMT-046)Dr. Muhammad Kamran SiddiquiLHR TP 97892026-01-072025https://repository.cuilahore.edu.pk/handle/123456789/360The use of graph theory in many fields of study has increased significantly, especially in the field of chemical graph theory. Many scholars have been able to explore a range of new directions in the last few years. A chemical graph is a named graph in which the atoms of a compound are represented at the vertices, and the edges represent chemical bonds between atoms. Determining various physical and chemical properties of the molecular structures under study requires an examination of topological indices. Firstly, we focused on degree-based topological indices, namely the Randic´ index, atom bond connectivity in- dex, geometric arithmetic index, the first and the second Zagreb indices and co-indices, the first and the second multiple Zagreb indices and co-indices, hyper Zagreb index, for- gotten index, augmented Zagreb index, Balaban index, redefined Zagreb type indices, of Magnesium Nitrogen MgN4. Afterward, we found the physical measures like the heat of formation of Magnesium Nitrogen MgN4. Then, we fitted curves between different indices and the corresponding heat of formation. Curve fitting was done in MATLAB through different methods based on linearity and non-linearity. The performance of the method was tested using mean squared error (MSE), the sum of squared errors (SSE) or R2. Fur- ther, we gave graphical representations of these indices. These mathematical frameworks might provide a way to study the thermo dynamical properties of the chemical structure Magnesium Nitrogen MgN4enDepartment of MathematicsFA23MathematicsDr. Muhammad Kamran SiddiquiTopological IndicesFitting Modelchemical graph theoryRandic´ indexThesis