High-energy structures of azafullerene C48N12

We report optimized geometries and harmonic vibrational frequencies of new N–N linked, fullerene-analog structures of C48N12 with 6N2, 4N3, and 2N6 subunits, using B3LYP/6-31G* level of theory. These are high-energy structures with relative energy of 112, 195, and 269 kcal/mol, respectively. The N–N bonds in these isomers are in the range of 1.48–1.56 Å, indicative of weak, van der Waals type interactions rather than the N–N covalent bonds usually found in polynitrogen.