Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60
作者： Yago García-Rodeja , Miquel Solà , F. Matthias Bickelhaupt , Israel Fernández
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摘要: The Diels–Alder reactivity of different bowl-shaped polycyclic aromatic hydrocarbons (namely, corannulene, cyclopentacorannulene, diindenochrysene, hemifullerene, and circumtrindene) has been explored computationally within the DFT framework. To this end, both increase in with size buckybowl complete [6,6]-regioselectivity process have analyzed detail by using activation strain model combination energy decomposition analysis method. These results compared parent C60 fullerene, which also produces corresponding [6,6]-cycloadduct exclusively. behavior buckybowls considered herein resembles, general, that C60. Whereas interaction between deformed reactants along reaction coordinate mainly controls regioselectivity process, it is interplay transition-state governs system.
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