Group theoretical analysis of vibrational modes and rovibronic levels of extended aromatic C48N12 azafullerene

We have presented a group theoretical analysis of the vibrational normal modes and rovibronic levels of a novel extended aromatic C48N12 azafullerene. We have also predicted the properties of the 3Au, 3Eg, and 3Eu excited states of C48N12 that lie 1.9 eV above the 1Ag ground state, and that the 3Eg and 3Eu states would undergo Jahn–Teller distortion into chiral structures with no symmetry and an achiral structure with Ci symmetry. The correlation of the rovibronic and rotational levels and their relation to the parent Ih symmetry are presented through induced and subduced representations.