Theoretical and Experimental Chemistry

, Volume 38, Issue 1, pp 8–14 | Cite as

Structure and Transformations of 1-Alkyladamantane Radical-Cations

  • T. E. Shubina
  • P. A. Gunchenko
  • A. G. Yurchenko
  • P. R Schreiner
  • E. D. Butova
  • A. A. Fokin
Article

Abstract

The structure of the radical-cations of 1-alkyladamantanes (alkyl = Me, Et, i-Pr, t-Bu) was investigated by computational methods (BLYP and MP2) in 6-316* basis set. It was shown that the adiabatic ionization potentials decrease significantly in this series. The competition between C—H and C—C fragmentation of the radical-cations was investigated both theoretically and experimentally in the presence of outer-sphere and electrophilic oxidants.

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Copyright information

© Plenum Publishing Corporation 2002

Authors and Affiliations

  • T. E. Shubina
    • 1
  • P. A. Gunchenko
    • 1
  • A. G. Yurchenko
    • 1
  • P. R Schreiner
    • 2
  • E. D. Butova
    • 1
  • A. A. Fokin
    • 1
  1. 1.National Technical University of Ukraine "Kyiv Polytechnic Institute,"KyivUkraine
  2. 2.Department of ChemistryUniversity of GeorgiaAthensUSA

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