Entropy analysis of nickel(II) porphyrins network via curve fitting techniques

Abstract

AbstractNickel(II) porphyrins typically adopt a square planar coordination geometry, with the nickel atom located at the center of the porphyrin ring and the coordinating atoms arranged in a square plane. The additional atoms or groups coordinated to the nickel atom in nickel(II) porphyrins are called ligands. Porphyrins have been investigated as potential agents for imaging and treating cancer due to their ability to selectively bind to tumor cells and be used as sensors for a variety of analytes. Nickel(II) porphyrins are relatively stable compounds, with high thermal and chemical stability. They can be stored in a solid state or in solution without significant degradation. In this study, we compute several connectivity indices, such as general Randi’c, hyper Zagreb, and redefined Zagreb indices, based on the degrees of vertices of the chemical graph of nickel porphyrins. Then, we compute the entropy and heat of formation NiP production, among other physical parameters. Using MATLAB, we fit curves between various indices and the thermodynamic properties parameters, notably the heat of formation and entropy, using various linearity- and non-linearity-based approaches. The method’s effectiveness is evaluated using $$R^2$$ R 2 , the sum of squared errors, and root mean square error. We also provide visual representations of these indexes. These mathematical frameworks might offer a mechanism to investigate the thermodynamical characteristics of NiP’s chemical structure under various circumstances, which will help us understand the connection between system dimensions and these metrics.