Theoretical 13C and 15N NMR spectra for the C48N12 azafullerene

13C and 15N NMR chemical shifts are predicted by density functional theory (DFT) calculations for the recently proposed and experimentally supported aza[60] fullerene C48N12. The accuracy of the chosen approach is judged by employing it for a simplified model of the CC bonded C59N dimer, for which experimental and theoretical data are available. The obtained results indicate the 13C chemical shifts to spread over a range of 25 ppm and the 15N chemical shifts to separate by about 12 ppm for C48N12, thus supporting the idea to use NMR measurements as a tool to investigate the structure of azafullerenes and onion-like microstructures of carbon nitrides.