Theoretical and Shock Tube Study of the Rate Constants for Hydrogen Abstraction Reactions of Ethyl Formate
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摘要We report a systematic chemical kinetics study of the H atom abstractions from ethyl formate (EF) by H, O(P-3), CH3, OH, and HO2 radicals. The geometry optimization and frequency calculation of all the species were conducted using the M06 method and the cc-pVTZ basis set. The one-dimensional hindered rotor treatment of the reactants and transition states and the intrinsic reaction coordinate analysis were also performed at the M06/cc-pVTZ level of theory. The relative electronic energies were calculated at the CCSD(T)/cc-pVXZ (where X = D, T) level of theory and further extrapolated to the complete basis set limit. Rate constants for the tittle reactions were calculated over the temperature range 5002500 K by the transition state theory (TST) in conjunction with the asymmetric Eckart tunneling effect. In addition, the rate constants of H-abstraction by hydroxyl radical were measured in shock tube experiments at 900-1321 K and 1.4-2.0 atm. Our theoretical rate constants of OH + EF -> products agree well with the experimental results within 15% over the experimental temperature range of 900-1321 K. Branching ratios for the five types of H-abstraction reactions were also determined from their individual site-specific rate constants.
著者Wu J., Khaled F., Ning H., Ma L., Farooq A., Ren W.
期刊名稱Journal of Physical Chemistry A
出版年份2017
月份8
日期24
卷號121
期次33
出版社American Chemical Society
頁次6304 - 6313
國際標準期刊號1089-5639
電子國際標準期刊號1520-5215
語言美式英語
關鍵詞Reaction kinetics, ab initio calculation, shock tube, ethyl formate

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