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Computational Kinetic Study for the Unimolecular Decomposition of Cyclopentanone
Author(s) -
Zaras Aristotelis M.,
Thion Sebastien,
Dagaut Philippe
Publication year - 2015
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20921
Subject(s) - cyclopentanone , chemistry , cyclopentane , ketone , kinetic energy , combustion , decomposition , computational chemistry , thermodynamics , density functional theory , organic chemistry , catalysis , physics , quantum mechanics
Among various categories of potential biofuel molecules, ketones are of significant interest. Cyclopentanone is a cyclic ketone that can be produced from biomass, and its combustion is still unknown. Moreover, its cyclic configuration makes it an interesting feedstock for the further production of high‐density fuels such as bi(cyclopentane). This study reports the first computational kinetic investigation of the unimolecular decomposition pathways of cyclopentanone by using the compound G3B3 method. The rate constants were calculated using Rice–Ramsperger–Kassel–Marcus theory in the temperature range of 800–2000 K. The results presented here can be used in a future kinetic combustion mechanism.