Aromaticity and Antiaromaticity in the Cyclic 6π and 4π Molecules of Carbon and Silicon E6H6 and E4H4 (E = C, Si)

Key Points

• Quantum chemical calculations revealed distinct reactivities in monocyclic carbon and silicon molecules.
• At the BP86/def2-TZVPP level, structures of E6H6 and E4H4 exhibited notable differences in aromaticity.
• This analysis utilized density functional theory to explore the electronic characteristics of these compounds.
• Findings may enable the design of novel materials based on the unique properties of these cyclic molecules.