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

doi:10.1023/A%3A1015303102214

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

Inorganic Materials & Catalysis

Research output: Contribution to journal › Article › Academic › peer-review

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	8-14
Journal	Theoretical and Experimental Chemistry
Volume	38
Issue number	1
DOIs	https://doi.org/10.1023/A%3A1015303102214
Publication status	Published - 2002

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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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AU - Shubina, T.E.

AU - Gunchenko, P.A.

AU - Yurchenko, A.G.

AU - Schreiner, P.R.

AU - Butova, E.D.

AU - Fokin, A.A.

PY - 2002

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N2 - 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.

AB - 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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DO - 10.1023/A%3A1015303102214

M3 - Article

SN - 0040-5760

VL - 38

SP - 8

EP - 14

JO - Theoretical and Experimental Chemistry

JF - Theoretical and Experimental Chemistry

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ER -

Structure and transformations of 1-alkyladamantane radical-cations

Abstract

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