Jump to main content
Jump to site search

Issue 17, 2016
Previous Article Next Article

Is C50 a superaromat? Evidence from electronic structure and ring current calculations

Author affiliations

Abstract

The fullerene-50 is a ‘magic number’ cage according to the 2(N + 1)2 rule. For the three lowest isomers of C50 with trigonal and pentagonal symmetries, we calculate the sphericity index, the spherical parentage of the occupied π-orbitals, and the current density in an applied magnetic field. The minimal energy isomer, with D3 symmetry, comes closest to a spherical aromat or a superaromat. In the D5h bond-stretch isomers the electronic structure shows larger deviations from the ideal spherical shells, with hybridisation or even reversal of spherical parentages. It is shown that relative stabilities of fullerene cages do not correlate well with aromaticity, unlike the magnetic properties which are very sensitive indicators of spherical aromaticity. Superaromatic diamagnetism in the D3 cage is characterized by global diatropic currents, which encircle the whole cage. The breakdown of sphericity in the D5h cages gives rise to local paratropic countercurrents.

Graphical abstract: Is C50 a superaromat? Evidence from electronic structure and ring current calculations

Back to tab navigation

Supplementary files

Publication details

The article was received on 20 Aug 2015, accepted on 23 Sep 2015 and first published on 28 Sep 2015


Article type: Paper
DOI: 10.1039/C5CP04970A
Citation: Phys. Chem. Chem. Phys., 2016,18, 11653-11660
  • Open access: Creative Commons BY-NC license
  •   Request permissions

    Is C50 a superaromat? Evidence from electronic structure and ring current calculations

    A. S. Matías, R. W. A. Havenith, M. Alcamí and A. Ceulemans, Phys. Chem. Chem. Phys., 2016, 18, 11653
    DOI: 10.1039/C5CP04970A

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements