Topological analysis of tetracyanobenzene metal–organic framework

Abstract

Metal–organic frameworks (MOFs) are vital in modern material science, offering unique properties for gas storage, catalysis, and drug delivery due to their highly porous and customizable structures. Chemical graph theory emerges as a critical tool, providing a mathematical model to represent the molecular structure of these frameworks. Topological indices/molecular descriptors are mathematical formulations applied to molecular models, enabling the analysis of physicochemical properties and circumventing costly lab experiments. These descriptors are crucial for quantitative structure-property and structure-activity relationship studies in mathematical chemistry. In this paper, we study the different molecular descriptors of tetracyanobenzene metal–organic framework. We also give numerical comparison of computed molecular descriptors.

New Insights into Aromaticity through Novel Delta Polynomials and Delta Aromatic Indices

“…Indeed, the highly symmetric buckminsterfullerene is confirmed to be the most stable species among small molecules, fullerenes, and clusters, which corroborates with experimental observations. Furthermore, we note that other topological indices have been applied to different forms of carbon and other complex networks such as diamond and other metal organic frameworks [84,85].…”