2009/04/27 by Baptiste Sirjean, Sirjean, Baptiste, Pierre-Alexandre Glaude +5
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.0904.4135
European Combustion Meeting, Chania : Grèce (2007)
arxiv created 2009/04/27 · arxiv updated 2009/12/01
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the main routes for the decomposition of the biradicals formed have been investigated at the CBS-QB3 level of theory. Thermochemical data (?H° f, S°, C° p) for all the involved species have been obtained by means of isodesmic reactions. Rate constants have been derived for all elementary reactions using transition state theory at 1 atm and temperatures ranging from 600 to 2000 K. These values have been compared with the few data available in the literature and showed a rather good agreement.