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

C-13 and N-15 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 C-13 chemical shifts to spread over a range of 25 ppm and the N-15 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. (C) 2002 Elsevier Science B.V. All rights reserved.