期刊
CHEMICAL PHYSICS LETTERS
卷 664, 期 -, 页码 184-190出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2016.10.012
关键词
Ethyl propionate; Shock tube; Unimolecular decomposition; Retro-ene elimination
资金
- King Abdullah University of Science and Technology (KAUST)
- KAUST under the CCRC's Future Fuels program
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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