  While many studies have been reported on the reactions of aliphatic
hydrocarbons, the chemistry of cyclic hydrocarbons has not been explored
extensively. In the present work, a theoretical study of the gas-phase
unimolecular decomposition of cyclic alkyl radicals was performed by means of
quantum chemical calculations at the CBS-QB3 level of theory. Energy barrier
and high-pressure limit rate constants were calculated systematically.
Thermochemical data were obtained from isodesmic reactions and the contribution
of hindered rotors was taken into account. Classical transition state ...
