Bond energy, aromatic stabilization energy and strain in IPR fullerenes.
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 pi electron delocalisation does not stabilize the fullerene C60 formation; and 5-6 and 6-6 CC bonds have near-identical bond stretch potentials.
Cyrański
Michał K
MK
Department of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093, Warszawa, Poland. chamis@chem.uw.edu.pl
Howard
Siân T
ST
Chodkiewicz
Michał L
ML
D037741:Fullerenes / Q000737:chemistry*; D015394:Molecular Structure; D013816:Thermodynamics
D037741:Fullerenes