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Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene
Authors:TC DinadayalaneS Deepa  GNarahari Sastry
Institution:Molecular Modelling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Hyderabad 500 007, India
Abstract:B3LYP/6-31G* calculations indicate that annelation of three-, four-, or five-membered rings to the rim of corannulene results in lowering the bowl-to-bowl inversion barrier and flattens the bowl structure. The role of the peri hydrogen repulsion as a causative factor for such a behavior is disputed, the structure-energy relationships in this class of compounds were shown to fit with a mixed quartic-quadratic potential.
Keywords:structure-energy relations  buckybowls  peri interactions  DFT calculations  ring annelation
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