Aqib JavaidCIIT/SP21-BSM-028/LHRDr. M. Faisal NadeemLHR TP 98882026-01-062024https://repository.cuilahore.edu.pk/handle/123456789/239Metal–organic frameworks (MOFs) play a pivotal role in modern materials science due to their highly porous and customizable structures, which are ideal for applications such as gas storage, catalysis, and drug delivery. To model these complex structures, chem- ical graph theory offers a powerful mathematical framework that captures the molecular architecture of MOFs. Within this framework, topological indices—also known as molec- ular descriptors—serve as mathematical formulations derived from the molecular models. These descriptors allow researchers to analyze the physicochemical properties of MOFs without resorting to expensive laboratory experiments, thus streamlining the study of struc- ture–property and structure–activity relationships in mathematical chemistry. In this project, we focus on the tetracyanobenzene-based metal–organic framework, systematically computing and examining its various molecular descriptors. A numerical comparison of these descriptors is provided, offering insights into the framework’s charac- teristics and potential applications.enDepartment of MathematicsSP21MathematicsTopologicaTetracyanoOrganic FrameworkDr. M. Faisal NadeemThesis