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Diastereotopic splitting in the 13 C NMR spectra of sulfur homofullerenes and methanofullerenes with chiral fragments
Author(s) -
Tulyabaev Arthur R.,
Tuktarov Airat R.,
Khalilov Leonard M.
Publication year - 2013
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4027
Subject(s) - chemistry , sulfur , chemical shift , nmr spectra database , spectral line , carbon 13 nmr , proton nmr , stereochemistry , computational chemistry , crystallography , organic chemistry , physics , astronomy
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. Copyright © 2013 John Wiley & Sons, Ltd.