• NMR;
  • 1H;
  • 13C;
  • GIAO PBE/3ζ;
  • sulfur homofullerenes and methanofullerenes;
  • diastereotopicity

Using gauge-invariant atomic orbital PBE/3ζ quantum chemistry approach, 13C NMR chemical shifts and diastereotopic splittings of sp2 fullerenyl carbons of a number of sulfur homofullerenes and methanofullerenes have been predicted and discussed. An anisochrony of fullerene carbons is caused by a chiral center of attached moieties. Clearly distinguishable diastereotopic pairs (from 8 to 11) of fullerenyl carbons of homofullerenes were observed. Unambiguous assignments of 13C NMR chemical shifts were performed, and diastereotopic splittings of methanofullerenes were observed for α, β and γ to a functionalization site. Copyright © 2013 John Wiley & Sons, Ltd.