Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues |
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| Authors: | Zhongfang Chen Haijun Jiao Michael Bühl Andreas Hirsch Walter Thiel |
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| Institution: | Institut für Organische Chemie, Universit?t Erlangen-Nürnberg, Henkestrasse 42, 91054 Erlangen, Germany, DE
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany, DE
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| Abstract: | The smaller fullerenes, C20, C24, C28, C32, C36, C40 and C50, their hydrogenation products and selected B-, N- and P-doped analogues have been investigated systematically at the B3LYP/6-31G*
density functional level of theory. The degree of spherical electron delocalization is evaluated by using the computed nucleus-independent
chemical shifts ( NICS) at the cage center and the individual ring centers of interest. The calculated NMR chemical shifts
and the NICS values at the cage center, which can be accessed by endohedral 3He chemical shifts, should provide a basis for further experimental characterization of these compounds.
Received: 26 March 2001 / Accepted: 10 May 2001 / Published online: 11 October 2001 |
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| Keywords: | : Smaller fullerenes – Aromaticity – Nucleus-independent chemical shifts – Endohedral helium chemical shifts |
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