Multiple Addition of 2-Cyano-Iso-Propyl Radicals to Fullerene C60

Abstract

A quantum chemical simulation of the sixfold addition of 2-cyano-iso-propyl radical to fullerene C60 and the formation of a number of isomeric adducts is carried out. The thermodynamic characteristics of the elementary acts and the pattern of the spin density delocalization in fullerene C60 adducts containing an odd number of addends are determined. It is shown that the addition of up to four 2-cyano-iso-propyl radicals to fullerene C60 leads to the attachment of radicals to the tops of the radilene of the fullerenyl part of the adducts. The addition of the fifth 2-cyano-iso-propyl radical proceeds to the atoms more distant from the previously attached addends in the tetrakisadduct.

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Fig. 1.

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Funding

This study was supported by the Basic Scientific Research program of the state academies for 2019–2021 (state task AAAA-A20-120012090024-5).

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Correspondence to D. R. Diniakhmetova.

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The authors have no conflict of interest to declare.

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Translated by P. Vlasov

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Diniakhmetova, D.R., Friesen, A.K. & Kolesov, S.V. Multiple Addition of 2-Cyano-Iso-Propyl Radicals to Fullerene C60 . Russ. J. Phys. Chem. B 14, 922–928 (2020). https://doi.org/10.1134/S1990793120060032

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Keywords:

  • quantum chemical simulation
  • fullerene C60
  • free-radical addition
  • 2-cyano-iso-propyl radical
  • azobisisobutyronitrile
  • fullerene C60 adducts
  • thermodynamic characteristics