Bond energy, aromatic stabilization energy and strain in IPR fullerenes |
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| Authors: | Cyrański Michał K Howard Siân T Chodkiewicz Michał L |
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| Institution: | Department of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093, Warszawa, Poland. chamis@chem.uw.edu.pl |
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| 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 pi electron delocalisation does not stabilize the fullerene C60 formation; and 5-6 and 6-6 CC bonds have near-identical bond stretch potentials. |
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