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

Tulyabaev Arthur R. | Zendy; Tuktarov Airat R. | Zendy; Khalilov Leonard M. | Zendy

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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.

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