Exploring Entropy–Energy Relationships in PHI Zeolite through Topological Indices

Topological indices are important numerical descriptors in quantitative structure-(activity/property) relationship research because of their predictive power for chemical properties and their use in computer-aided drug design. The medium-pore phillipsite (PHI) zeolite is distinguished by channels made of layers of eight-membered rings. Within the structure, molecular interactions at both short and long distances are influenced by the distinct topology and repetitive channel framework. In order to assess the PHI framework's structural complexity and molecular arrangement, this study uses the information entropy measures derived from vertex degree and degree sum-based topological indices via the edge partition technique. Generalized indices are introduced to assess entropy, enabling a detailed investigation of the molecular framework's properties. Long-range and short-range potential energies are analyzed using an exponential regression model, which made it possible to estimate total energy effectively with significantly less computational effort than with conventional density functional theory (DFT) techniques.