Electrophilic and Nucleophilic Activities of C40N20 and C42N18, a DFT Study

C60 fullerene participates easily in nucleophilic addition reactions, while it has low affinity to interact with electrophiles. Substitution of carbon atoms in the fullerene cage by heteroatoms, could improve its nucleophilic and especially electrophilic activities. In this study, electrophilic and nucleophilic activities of C40N20 and C42N18 azafullerenes have been investigated, in comparison with the C60, by using DFT methods. Absorptions of several electrophiles and nucleophiles on the most active sites of different separated-nitrogen (SN) and nitrogen-belt (NB) isomers of the both azafullerenes have been studied by analyzing several parameters and by comparison with the C60. It is concluded that the SN-isomers of the both azafullerenes have stronger nucleophilic nature than the C60 (and NB-isomers). In the case of electrophilic activity, the results show that the NB-isomers of the both target azafullerenes are stronger than the C60 (and SN-isomers).