Computational Kinetic Study for the Unimolecular Decomposition of Cyclopentanone

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.