title: Diastereotopic splitting in the 13C NMR spectra of sulfur homofullerenes and methanofullerenes with chiral fragments.
abstract: Using gauge-invariant atomic orbital PBE/3ζ quantum chemistry approach, (13)C 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 (13)C NMR chemical shifts were performed, and diastereotopic splittings of methanofullerenes were observed for α, β and γ to a functionalization site.
authors.affiliation: Institute of Petrochemistry and Catalysis, 141 Pr. Oktyabrya, Ufa, Russia, 450075.
authors.forename: Arthur R
authors.initials: AR
authors.lastname: Tulyabaev
authors.forename: Airat R
authors.initials: AR
authors.lastname: Tuktarov
authors.forename: Leonard M
authors.initials: LM
authors.lastname: Khalilov
keywords: 13C; 1H; GIAO PBE/3ζ; NMR; diastereotopicity; sulfur homofullerenes and methanofullerenes