Journal
CHEMICAL PHYSICS LETTERS
Volume 664, Issue -, Pages 184-190Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2016.10.012
Keywords
Ethyl propionate; Shock tube; Unimolecular decomposition; Retro-ene elimination
Funding
- King Abdullah University of Science and Technology (KAUST)
- KAUST under the CCRC's Future Fuels program
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This work reports rate coefficients of the thermal unimolecular decomposition reaction of ethyl propionate (EP) behind reflected shock waves over the temperature range of 976-1300 K and pressures of 825-1875 Torr. The reaction progress was monitored by detecting C2H4 near 10.532 mu m using CO2 gas laser absorption. In addition, G3//MP2/aug-cc-pVDZ and master equation calculations were performed to assess the pressure- and temperature-dependence of the reaction. Our calculations revealed that C2H4 elimination occurs via a six-centered retro-ene transition state. Our measured rate data are close to the high-pressure limit and showed no discernable temperature fall off. (C) 2016 Elsevier B.V. All rights reserved.
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