Diastereotopic splitting in the 13C NMR spectra of sulfur homofullerenes and methanofullerenes with chiral fragments

Using gauge-invariant atomic orbital PBE/3 quantum chemistry approach, C-13 NMR chemical shifts and diastereotopic splittings of sp(2) 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 C-13 NMR chemical shifts were performed, and diastereotopic splittings of methanofullerenes were observed for , and to a functionalization site. Copyright (c) 2013 John Wiley & Sons, Ltd.