Structural analysis of bond information entropy and HOMO-LUMO gap in CLO and KFI zeolites

Zeolites are crystalline, microporous hydrated aluminosilicates with a three-dimensional framework structure made of silica (SiO2) and alumina (Al2O3) tetrahedra, interconnected by shared oxygen atoms. CLO and KFI zeolites are vital in various industrial applications due to their unique structural and chemical properties, making them integral to advancements in green chemistry and contributing to more sustainable industrial practices through energy-efficient catalysis and environmentally friendly applications. This study investigates bond additive molecular indices for topological characterization and extends to entropy comparative analysis between CLO and KFI zeolites to assess structural complexity across different dimensions. Additionally, we compute chemical reactivity measures using the eigenvalues of the characteristic polynomial for these zeolites, with a focus on the HOMO-LUMO gap for material comparison. The findings present a feasible method for calculating global chemical reactivity measures in the zeolite system, potentially reducing the computational complexity associated with density functional theory.