TY - JOUR
T1 - Structure and transformations of 1-alkyladamantane radical-cations
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
Y1 - 2002
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.
U2 - 10.1023/A%3A1015303102214
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
IS - 1
ER -