Energetic barrier for penetration of N, N + and N ++ through the centre of hexagonal rings of a C 60 cage. A stability study of the endohedral complexes (N@C 60 , N + @C 60 and N ++ @C 60 )

Theoretical studies of model endohedral fullerenes N@C 60 , N + @C 60 and N ++ @C 60 were performed, from their stability aspect. The possibility of N, N + and N ++ entering a fullerene cage without breaking any C–C bonds was investigated. Assuming the inclusion energy and the height of the energetic barrier of transfer of N, N + and N ++ through the hexagons of a C 60 cage as the determinants of the stability of studied complexes their values were calculated by the quantum chemical DFT/B3LYP/6‐31G* method. The calculated inclusion energies with the BSSE correction in the cases of N ++ , N + and N are −603.4, −149.6 and 3.9 kcal/mol, respectively.