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Issue 17, 2016
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Is C50 a superaromat? Evidence from electronic structure and ring current calculations

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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

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Supplementary files

Article information


Submitted
20 Aug 2015
Accepted
23 Sep 2015
First published
28 Sep 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 11653-11660
Article type
Paper
Author version available

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

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