TY - JOUR
T1 - High-temperature unimolecular decomposition of ethyl propionate
AU - Giri, Binod
AU - AlAbbad, Mohammed A.
AU - Farooq, Aamir
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: King Abdullah University of Science and Technology
PY - 2016/10/9
Y1 - 2016/10/9
N2 - 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 CH near 10.532 μm using CO 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 CH 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.
AB - 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 CH near 10.532 μm using CO 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 CH 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.
UR - http://hdl.handle.net/10754/622204
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261416307813
UR - http://www.scopus.com/inward/record.url?scp=84994383171&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2016.10.012
DO - 10.1016/j.cplett.2016.10.012
M3 - Article
SN - 0009-2614
VL - 664
SP - 184
EP - 190
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -