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Abstract: 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.



Autor: Baptiste Sirjean DCPR, Pierre-Alexandre Glaude DCPR, M.F. Ruiz-Lopez SRSMC, René Fournet DCPR

Fuente: https://arxiv.org/



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