Graph Theoretical Approach to Topological Features of Zeolitic Tetrahedral Imidazolate Framework-3

A subclass of metal-organic frameworks (MOFs) known as zeolitic imidazolate frameworks (ZIFs) has drawn a lot of interest because of its capacity to create useful materials via thermal processing. Their capacity to transport electrons and respond to light is improved by this change, which makes them attractive options for photocatalytic uses. When ZIFs are thermally treated, they can be combined to create composites, heterostructures with other semiconductors, or materials with enhanced redox, charge-transfer, and light-capturing capabilities. Due to the dearth of theoretical characterisation predictions in the literature, we concentrate on tetrahedral imidazolate framework-3 (TIF-3), a well-known family of ZIFs, in this work. We fill this gap by using topological indices to reduce the intricacy of TIF-3's two-dimensional structure and methodically list all of its characteristics. Lastly, by establishing a statistical link with the TIF-3 features obtained through experimentation, we validate these attributes.