Structure and Transformations of 1-Alkyladamantane Radical-Cations |
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| Authors: | Shubina T E Gunchenko P A Yurchenko A G Schreiner P R Butova E D Fokin A A |
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| Institution: | (1) National Technical University of Ukraine "Kyiv Polytechnic Institute,", 37 Peremogy Prospekt, 03056 Kyiv, Ukraine;(2) Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA |
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| 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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