Issue 21, 2020

Fine structure in the solution state 13C-NMR spectrum of C60 and its endofullerene derivatives

Abstract

The 13C NMR spectrum of fullerene C60 in solution displays two small “side peaks” on the shielding side of the main 13C peak, with integrated intensities of 1.63% and 0.81% of the main peak. The two side peaks are shifted by −12.6 ppb and −20.0 ppb with respect to the main peak. The side peaks are also observed in the 13C NMR spectra of endofullerenes, but with slightly different shifts relative to the main peak. We ascribe the small additional peaks to minor isotopomers of C60 containing two adjacent 13C nuclei. The shifts of the additional peaks are due to a secondary isotope shift of the 13C resonance caused by the substitution of a 12C neighbour by 13C. Two peaks are observed since the C60 structure contains two different classes of carbon–carbon bonds with different vibrational characteristics. The 2 : 1 ratio of the side peak intensities is consistent with the known structure of C60. The origin and intensities of the 13C side peaks are discussed, together with an analysis of the 13C solution NMR spectrum of a 13C-enriched sample of C60, which displays a relatively broad 13C NMR peak due to a statistical distribution of 13C isotopes. The spectrum of 13C-enriched C60 is analyzed by a Monte Carlo simulation technique, using a theorem for the second moment of the NMR spectrum generated by J-coupled spin clusters.

Graphical abstract: Fine structure in the solution state 13C-NMR spectrum of C60 and its endofullerene derivatives

Supplementary files

Article information

Article type
Paper
Submitted
06 Mar 2020
Accepted
06 May 2020
First published
13 May 2020
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2020,22, 11850-11860

Fine structure in the solution state 13C-NMR spectrum of C60 and its endofullerene derivatives

G. R. Bacanu, G. Hoffman, M. Amponsah, M. Concistrè, R. J. Whitby and M. H. Levitt, Phys. Chem. Chem. Phys., 2020, 22, 11850 DOI: 10.1039/D0CP01282C

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements