Bond energy, aromatic stabilization energy and strain in IPR fullerenes

Abstract

Various models applied to DFT structures and energies of 2-D and 3-D aromatic molecules shed new light on the effects of strain and aromaticity in these systems. The cyclic π electron delocalisation does not stabilize the fullerene C₆₀ formation; and 5–6 and 6–6 CC bonds have near-identical bond stretch potentials.