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Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6−n)− (X=B−, N+, P+, As+, Si): isoelectronic analogues of C60 and C60 6−

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Abstract

Structures of mono-doped fullerenes, C59Xn and C59X(6−n)− (X=B−, N+, P+, As+, Si), the isoelectronic analogues to C60 and C60 6− with 60 and 66 π-electrons, have been investigated at the B3LYP/6-31G* level of density functional theory. On the basis of the computed nucleus independent chemical shifts (NICS) at the cage center and also at the center of individual rings as magnetic criteria, heterofullerenes with 60 π-electrons are as aromatic as the parent C60, while those with 66 π-electrons are much less aromatic than C60 6−. The very distinct endohedral chemical shifts of the 66 π-electron systems may be useful to identify the heterofullerenes through their endohedral 3He NMR chemical shifts.

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Acknowledgment

This work is supported by the Deutsche Forschungsgemeinschaft (DFG) and National Science Foundation Grant CHE-0209857. We thank the Alexander von Humboldt Foundation (Z. Chen) for a research fellowship.

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Authors and Affiliations

  1. Department of Chemistry, Shanxi Normal University, 041004, Linfen, P. R. China

    Haijun Jiao

  2. Institut für Organische Katalyseforschung an der Universität Rostock e. V., Buchbinderstrasse 5–6, 18055, Rostock, Germany

    Haijun Jiao

  3. Institut für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 42, 91054, Erlangen, Germany

    Zhongfang Chen & Andreas Hirsch

  4. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany

    Zhongfang Chen & Walter Thiel

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  1. Haijun Jiao
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Correspondence to Zhongfang Chen.

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Jiao, H., Chen, Z., Hirsch, A. et al. Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6−n)− (X=B−, N+, P+, As+, Si): isoelectronic analogues of C60 and C60 6− . J Mol Model 9, 34–38 (2003). https://doi.org/10.1007/s00894-002-0108-7

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