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Russian Chemical Bulletin

, Volume 57, Issue 12, pp 2520–2525 | Cite as

1,3-Dipolar addition reactions to fullerenes: the role of the local curvature of carbon surface

  • D. Sh. Sabirov
  • S. L. Khursan
  • R. G. Bulgakov
Article

Abstract

Structural peculiarities of fullerenes C20, C24, C30, C36, C40, C60, C70, and C76 and their adducts with 1,3-dipolarophiles (ozone and diazomethane) were investigated by the DFT method with the PBE functional. A correlation between the heats of 1,3-dipolar addition reactions and the carbon surface curvatures at reaction sites in the original fullerene molecules was found.

Keywords

fullerenes fullereno-1,2,3-trioxolanes fullerenopyrazolines pyramidalization angle local surface curvature bond order methods of density functional theory 

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Copyright information

© Springer Science+Business Media, Inc.  2008

Authors and Affiliations

  • D. Sh. Sabirov
    • 1
    • 2
  • S. L. Khursan
    • 2
  • R. G. Bulgakov
    • 1
  1. 1.Institute of Petrochemistry and CatalysisRussian Academy of SciencesUfaRussian Federation
  2. 2.Bashkir State UniversityUfaRussian Federation

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