Structural Analysis of Topological Indices, Entropy Measures and HOMO–LUMO Gap in Nickel(II) Porphyrin Networks

Abstract

The nickel(II) porphyrin network exhibits notable chemical stability and electronic tunability, making it a promising candidate for advanced material applications. In this work, we analyze the molecular structure of the nickel(II) porphyrin network using Revan-degree–based topological indices to capture its bonding and connectivity features. Entropy measures are derived from these descriptors to quantify structural complexity and assess molecular stability. Using a curve-fitting model, we perform a correlation analysis between the Revan-degree-based topological indices and entropy measures. Additionally, we compute chemical reactivity measures using the eigenvalues of the characteristic polynomial for the nickel(II) porphyrin network with a focus on the HOMO-LUMO gap to facilitate material comparison. The findings provide a deeper understanding of the structure–property relationship and demonstrate the potential of topological approaches in the theoretical characterization of porphyrin-based materials.