Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene |
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Authors: | TC DinadayalaneS Deepa GNarahari Sastry |
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Institution: | Molecular Modelling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Hyderabad 500 007, India |
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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. |
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Keywords: | structure-energy relations buckybowls peri interactions DFT calculations ring annelation |
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