Computational insights into zinc silicate MOF structures: topological modeling, structural characterization and chemical predictions

Abstract

Metal-organic frameworks (MOFs) play a pivotal role in modern material science, offering unique properties such as flexibility, substantial pore space, distinctive structure, and large surface area. Recently, zinc-based MOFs have attracted significant attention, particularly in the biomedical arena, owing to their versatile applications in drug delivery, biosensing, and cancer imaging. However, there remains a crucial need to explore and understand the structural properties of zinc silicate-based MOFs to fully exploit their potential in various applications. The objective of this study is to address this need by employing topological modeling techniques to characterize zinc silicate networks. Utilizing connection number concept of chemical graph theory and novel AL molecular descriptors, we aim to investigate the structural intricacies of these MOFs. More precisely, zinc silicate-based MOF networks are topologically modeled via novel AL topological indices, and derived mathematical closed form formulae for them. By comparing experimental and calculated values and constructing linear regression models, the predictive capabilities of the proposed descriptors are evaluated. Specifically, the performance of derived topological indices against the physico-chemical properties of octane isomers is assessed, which provide valuable insights into their predictive potential. The findings of this study demonstrated the potential of novel AL indices in predicting a wide range of important physico-chemical properties, further enhancing their practicality in materials science and beyond.