Abstract
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 molecular orbitals. 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.
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