title: Homo- and methano[60]fullerenes with chiral attached moieties--1H and 13C NMR chemical shift assignments and diastereotopicity effects.
abstract: (1)H and (13)C NMR chemical shift predictions of homo- and methano[60]fullerenes containing chiral centers in attached fragment were made using the two-dimensional NMR technique (HH COSY, (1)H-(13)C HSQC and HMBC) and the quantum chemistry GIAO calculation method in the PBE/3ζ approach. The influence of a chiral substituent on the (13)C chemical shifts of diastereotopic fullerene carbons was estimated by comparing the calculated and experimental (13)C NMR spectra. The resonances of the fullerene carbons in α-, β- and δ-positions relative to the position of the substituent exhibit the greatest diastereotopic splitting.
authors.affiliation: Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, Ufa, Russia. khalilovlm@gmail.com
authors.forename: Leonard M
authors.initials: LM
authors.lastname: Khalilov
authors.forename: Arthur R
authors.initials: AR
authors.lastname: Tulyabaev
authors.forename: Airat R
authors.initials: AR
authors.lastname: Tuktarov