Diastereotopic splitting in the 13C NMR spectra of sulfur homofullerenes and methanofullerenes with chiral fragments
Article first published online: 31 OCT 2013
Copyright © 2013 John Wiley & Sons, Ltd.
Magnetic Resonance in Chemistry
Volume 52, Issue 1-2, pages 3–9, January-February 2014
How to Cite
Tulyabaev, A. R., Tuktarov, A. R. and Khalilov, L. M. (2014), Diastereotopic splitting in the 13C NMR spectra of sulfur homofullerenes and methanofullerenes with chiral fragments. Magn. Reson. Chem., 52: 3–9. doi: 10.1002/mrc.4027
- Issue published online: 18 DEC 2013
- Article first published online: 31 OCT 2013
- Manuscript Revised: 8 OCT 2013
- Manuscript Accepted: 8 OCT 2013
- Manuscript Received: 21 JUL 2013
- GIAO PBE/3ζ;
- sulfur homofullerenes and methanofullerenes;
Using gauge-invariant atomic orbital PBE/3ζ quantum chemistry approach, 13C NMR chemical shifts and diastereotopic splittings of sp2 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 13C 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.