Our study explores the structural diversity and stability of Clar's Goblets (CG) derivatives, nCG-mC, analyzing dihedral angles and bond lengths to reveal various planar and non-planar conformations.We highlight the exceptional stability of 3CG-7C through binding energy assessments.Examining electronic, magnetic, and optical properties, we show how CG unit variations impact energy gaps and MOs.Functionalizing 3CG-7C enhances stability and electronic properties, suggesting diverse applications.Adsorption studies of chlorinated methane on 3CG-7C-NO demonstrate stable interactions, confirmed by changes in bond lengths and Mulliken charges, underscoring the potential of CG derivatives in various fields.