Theoretical kinetic study of thermal unimolecular decomposition of cyclic alkyl radicals

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dc.creatorSirjean, Baptiste
dc.creatorGlaude, Pierre-Alexandre
dc.creatorRuiz-Lopez, M. F.
dc.creatorFournet, René
dc.date2009-01-07
dc.date.accessioned2026-07-07T12:27:09Z
dc.date.available2026-07-07T12:27:09Z
dc.descriptionWhile 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 ...
dc.identifierhttps://arxiv.org/abs/0901.0789
dc.identifierhttp://arxiv.org/abs/0901.0789
dc.identifierJ. Phys. Chem. A 112, 46 (2008) 11598-11610
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/215111
dc.subjectChemical Physics
dc.titleTheoretical kinetic study of thermal unimolecular decomposition of cyclic alkyl radicals
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