Investigation of the possibility of functionalization of C20 fullerene by benzene via Diels–Alder reaction

Abstract

C20 fullerene, this novel species with all its pentagonal faces has displayed some unique operations in making fast pericyclic reactions. As an example, the high dienophile character of the C20 fullerene and the ability of this species in making an ultra-fast Diels–Alder reaction with 1,3-butadiene, has been recently reported. Moreover, new experimental reports claim that the C60 fullerene, one of the fullerene family, could make a Diels–Alder reaction with the central ring of anthracene and make the ring non-aromatic. These reports may encourage researchers to do more studies on the properties of this small carbon cage.To address this question, the present research has discussed all the reaction channels of the Diels–Alder cycloaddition of benzene molecule as a 1,3-diene with the C20 fullerene in order to answer this question: “Is C20fullerene able to make a Diels–Alder reaction with this molecule?”.