Raman scattering of azafullerene C48N12

Raman scattering activities and Raman-active frequencies are reported for the minimum energy structure of azafullerene C48N12 at the B3LYP/6-31G* level of theory. Analysis of the vibrational spectrum shows that the most intense IR and Raman bands are those associated with C–C vibrations, and that strong IR and Raman C–N vibrations occur below 1400 cm−1. Together with the recently reported infrared, optical absorption and X-ray spectroscopies, a complete identification of this cluster should now be feasible.