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Radical character of non-IPR isomer 28324 of C80 fullerene

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Abstract

The molecular structure of the 28324 isomer (C1) of C80 fullerene was analyzed based on the concept of substructures in fullerene molecules and with allowance for results of relevant quantum chemical calculations. The distribution of single, double, and delocalized π-bonds is presented for the first time. It is shown that the instability of the fullerene studied is due to its open-shell structure and high local strain. It was found that positions of endohedral metal atoms inside the fullerene cage are in the region of the radical cluster discovered.

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Authors and Affiliations

  1. A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center of the Russian Academy of Sciences, 8 ul. Akad. Arbuzova, 420088, Kazan, Russian Federation

    A. R. Khamatgalimov & V. I. Kovalenko

  2. Kazan National Research Technological University, 68 ul. Karla Marksa, 420015, Kazan, Russian Federation

    I. V. Petrovicheva

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  1. A. R. Khamatgalimov
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  2. I. V. Petrovicheva
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  3. V. I. Kovalenko
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Correspondence to A. R. Khamatgalimov.

Additional information

Published in Russian in Izyestiya AkademiiNauk. Seriya Khimicheskaya, No. 9, pp. 1651–1656, September, 2021.

This work was carried out within the framework of the State Assignment and under partial financial support from the Russian Foundation for Basic Research (Project No. 18-29-19110MK).

This paper does not contain descriptions of studies on animals or humans.

The authors declare no competing interests.

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Khamatgalimov, A.R., Petrovicheva, I.V. & Kovalenko, V.I. Radical character of non-IPR isomer 28324 of C80 fullerene. Russ Chem Bull 70, 1651–1656 (2021). https://doi.org/10.1007/s11172-021-3266-4

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  • DOI: https://doi.org/10.1007/s11172-021-3266-4

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