Investigating topological indices and heat of formation for magnesium nitride using a curve fitting approach

Abstract: This paper delves into the intricate relationship between the magnesium nitrogen (MgN4)network and its connection to topological indices and the heat of formation. By analyzing a variety of topological indices, we utilize a curve fitting model to predict and clarify the heat of formation—-a vital thermodynamic factor that impacts the stability and reactivity of MgN4.Through a detailed correlation analysis, we uncover significant trends and relationships linking the heat of formation with topological indices like the Gutman, Randić, and Zagreb indices. Our findings indicate that the curve fitting model not only yields accurate predictions but also enhances our understanding of the molecular interactions within the MgN4 network. Regression techniques will be employed to obtain a curve fitting model, which correlates such indices with experimentally determined heats of formation. These analyses illustrate the accuracy with which thermodynamic properties have been reproduced using the model; it outlines the relevance that topological descriptors have received in computational chemistry so far. By analyzing these results, several insights were obtained into the energetic behavior of magnesium-nitrogen compounds and are pointed out with respect to which role graph-theoretical approaches so far played for the development of material science and chemical engineering.