Different molecular arrangements to capture fullerene by aromatic systems

Abstract

ABSTRACT Direct reactions to generate covalent or coordinated bonds as well as π stacking interactions are theoretically studied in order to suggest which can be the best pathway to achieve fullerene capture by means aromatic fragments. The chosen models include isolated coronene and 1,4,5,8-Naphtalenetetracarboxdiimide as well as the mentioned species included into macrocycles. The nature of the formed bond and the frontier molecular orbitals are studied and the particular pathway which generates a covalent bond with a fullerene C20 is also analysed.