Abstract
Isodesmic energy comparisons of 6-31G*//6-31G* calculations for the fulvenes 1-3 and fulvenones 4-6 show significant destabilization for triafulvenone (4, 17.1 kcal) and heptafulvenone (6, -5.1 kcal/mol) and stabilization for pentafulvenone (5, 4.1 kcal/mol). These effects are attributed to enhanced antioaromatic destabilization in 4 and 6 compared to the corresponding fulvenes and enhanced aromatic stabilization in pentafulvenone (5) compared to pentafulvene (2). Analysis of dipole moments, atomic charges, and bond lengths provides further evidence for these aromaticity effects. Similar evidence is found for antiaromatic destabilization upon fluorine substitution in the exocyclic methylene group of triafulvene
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