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

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)8-14
JournalTheoretical and Experimental Chemistry
Issue number1
Publication statusPublished - 2002


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