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This work reports a theoretical study of the gas phase unimoleculardecomposition of cyclobutane, cyclopentane and cyclohexane by means of quantumchemical calculations. A biradical mechanism has been envisaged for eachcycloalkane, and the main routes for the decomposition of the biradicals formedhave been investigated at the CBS-QB3 level of theory. Thermochemical data(?H\degree f, S\degree, C\degree p) for all the involved species have beenobtained by means of isodesmic reactions. Rate constants have been derived forall elementary reactions using transition state theory at 1 atm andtemperatures ranging from 600 to 2000 K. These values have been compared withthe few data available in the literature and showed a rather good agreement.

Theoretical Kinetic Study of the Ring Opening of Cyclic Alkanes