Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

Metal organic frameworks (MOFs) are topical crystalline materials with high porosity and inner surface areas synthesized from naturally occurring minerals. Such MOFs with transition metals have attracted considerable attention because of their fascinating morphological diversity and tunable characteristics. The coronene-based structural frameworks with transition metal atoms are synthesized by repeating a fixed coronene unit at several levels. In this study, topological indices and NMR and ESR spectral patterns are computed for these MOFs to shed light on their structures and spectral properties. We obtained mathematical expressions of topological indices based on degree and degree-sum values of MOFs for the rectangular, hexagonal, and parallelogram peripheral shapes. Furthermore, the entropy measures of these novel frameworks are evaluated with the help of index functionals and compared to a wide range of degree-based descriptors. The NMR and ESR spectral patterns have been obtained from the distance degree vector sequences and symmetries for the three MOFs.

Automated summary

Metal organic frameworks (MOFs) are crystalline materials synthesized from naturally occurring minerals, with high porosity and inner surface areas. MOFs with transition metals have diverse shapes and adjustable characteristics, making them highly attractive. This study investigates the structures and spectral properties of coronene-based MOFs with transition metal atoms using topological indices and NMR and ESR spectral patterns. Mathematical expressions of topological indices for different peripheral shapes are obtained, and the entropy measures of these frameworks are evaluated and compared to degree-based descriptors. The NMR and ESR spectral patterns are derived from distance degree vector sequences and symmetries of the MOFs.